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2. Modular, Multi-Robot Integration of Laboratories: An Autonomous Solid-State Workflow for Powder X-Ray Diffraction

Author

Lunt, Amy. M., Fakhruldeen, Hatem, Pizzuto, Gabriella, Longley, Louis, White, Alexander, Rankin, Nicola, Clowes, Rob, Alston, Ben, Gigli, Lucia, Day, Graeme M., Cooper, Andrew I., and Chong, Sam. Y.

Subjects
Computer Science - Robotics
Abstract

Automation can transform productivity in research activities that use liquid handling, such as organic synthesis, but it has made less impact in materials laboratories, which require sample preparation steps and a range of solid-state characterization techniques. For example, powder X-ray diffraction (PXRD) is a key method in materials and pharmaceutical chemistry, but its end-to-end automation is challenging because it involves solid powder handling and sample processing. Here we present a fully autonomous solid-state workflow for PXRD experiments that can match or even surpass manual data quality. The workflow involves 12 steps performed by a team of three multipurpose robots, illustrating the power of flexible, modular automation to integrate complex, multitask laboratories.

Published
2023

9. Computationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic Cages

Author

Slater, Anna G, Reiss, Paul S, Pulido, Angeles, Little, Marc A, Holden, Daniel L, Chen, Linjiang, Chong, Samantha Y, Alston, Ben M, Clowes, Rob, Haranczyk, Maciej, Briggs, Michael E, Hasell, Tom, Day, Graeme M, and Cooper, Andrew I

Subjects
Inorganic Chemistry, Chemical Sciences, Chemical sciences
Abstract

The physical properties of 3-D porous solids are defined by their molecular geometry. Hence, precise control of pore size, pore shape, and pore connectivity are needed to tailor them for specific applications. However, for porous molecular crystals, the modification of pore size by adding pore-blocking groups can also affect crystal packing in an unpredictable way. This precludes strategies adopted for isoreticular metal-organic frameworks, where addition of a small group, such as a methyl group, does not affect the basic framework topology. Here, we narrow the pore size of a cage molecule, CC3, in a systematic way by introducing methyl groups into the cage windows. Computational crystal structure prediction was used to anticipate the packing preferences of two homochiral methylated cages, CC14-R and CC15-R, and to assess the structure-energy landscape of a CC15-R/CC3-S cocrystal, designed such that both component cages could be directed to pack with a 3-D, interconnected pore structure. The experimental gas sorption properties of these three cage systems agree well with physical properties predicted by computational energy-structure-function maps.

Published
2017

10. Barely porous organic cages for hydrogen isotope separation

Author

Liu, Ming, Zhang, Linda, Little, Marc A., Kapil, Venkat, Ceriotti, Michele, Yang, Siyuan, Ding, Lifeng, Holden, Daniel L., Balderas-Xicohténcatl, Rafael, He, Donglin, Clowes, Rob, Chong, Samantha Y., Schütz, Gisela, Chen, Linjiang, Hirscher, Michael, and Cooper, Andrew I.

Published
2019

11. A mobile robotic chemist

Author

Burger, Benjamin, Maffettone, Phillip M., Gusev, Vladimir V., Aitchison, Catherine M., Bai, Yang, Wang, Xiaoyan, Li, Xiaobo, Alston, Ben M., Li, Buyi, Clowes, Rob, Rankin, Nicola, Harris, Brandon, Sprick, Reiner Sebastian, and Cooper, Andrew I.

Published
2020
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23. How Reproducible are Surface Areas Calculated from the BET Equation? (Adv. Mater. 27/2022)

Author

Osterrieth, Johannes W. M., primary, Rampersad, James, additional, Madden, David, additional, Rampal, Nakul, additional, Skoric, Luka, additional, Connolly, Bethany, additional, Allendorf, Mark D., additional, Stavila, Vitalie, additional, Snider, Jonathan L., additional, Ameloot, Rob, additional, Marreiros, João, additional, Ania, Conchi, additional, Azevedo, Diana, additional, Vilarrasa‐Garcia, Enrique, additional, Santos, Bianca F., additional, Bu, Xian‐He, additional, Chang, Ze, additional, Bunzen, Hana, additional, Champness, Neil R., additional, Griffin, Sarah L., additional, Chen, Banglin, additional, Lin, Rui‐Biao, additional, Coasne, Benoit, additional, Cohen, Seth, additional, Moreton, Jessica C., additional, Colón, Yamil J., additional, Chen, Linjiang, additional, Clowes, Rob, additional, Coudert, François‐Xavier, additional, Cui, Yong, additional, Hou, Bang, additional, D'Alessandro, Deanna M., additional, Doheny, Patrick W., additional, Dincă, Mircea, additional, Sun, Chenyue, additional, Doonan, Christian, additional, Huxley, Michael Thomas, additional, Evans, Jack D., additional, Falcaro, Paolo, additional, Ricco, Raffaele, additional, Farha, Omar, additional, Idrees, Karam B., additional, Islamoglu, Timur, additional, Feng, Pingyun, additional, Yang, Huajun, additional, Forgan, Ross S., additional, Bara, Dominic, additional, Furukawa, Shuhei, additional, Sanchez, Eli, additional, Gascon, Jorge, additional, Telalović, Selvedin, additional, Ghosh, Sujit K., additional, Mukherjee, Soumya, additional, Hill, Matthew R., additional, Sadiq, Muhammed Munir, additional, Horcajada, Patricia, additional, Salcedo‐Abraira, Pablo, additional, Kaneko, Katsumi, additional, Kukobat, Radovan, additional, Kenvin, Jeff, additional, Keskin, Seda, additional, Kitagawa, Susumu, additional, Otake, Ken‐ichi, additional, Lively, Ryan P., additional, DeWitt, Stephen J. A., additional, Llewellyn, Phillip, additional, Lotsch, Bettina V., additional, Emmerling, Sebastian T., additional, Pütz, Alexander M., additional, Martí‐Gastaldo, Carlos, additional, Padial, Natalia M., additional, García‐Martínez, Javier, additional, Linares, Noemi, additional, Maspoch, Daniel, additional, Suárez del Pino, Jose A., additional, Moghadam, Peyman, additional, Oktavian, Rama, additional, Morris, Russel E., additional, Wheatley, Paul S., additional, Navarro, Jorge, additional, Petit, Camille, additional, Danaci, David, additional, Rosseinsky, Matthew J., additional, Katsoulidis, Alexandros P., additional, Schröder, Martin, additional, Han, Xue, additional, Yang, Sihai, additional, Serre, Christian, additional, Mouchaham, Georges, additional, Sholl, David S., additional, Thyagarajan, Raghuram, additional, Siderius, Daniel, additional, Snurr, Randall Q., additional, Goncalves, Rebecca B., additional, Telfer, Shane, additional, Lee, Seok J., additional, Ting, Valeska P., additional, Rowlandson, Jemma L., additional, Uemura, Takashi, additional, Iiyuka, Tomoya, additional, van der Veen, Monique A., additional, Rega, Davide, additional, Van Speybroeck, Veronique, additional, Rogge, Sven M. J., additional, Lamaire, Aran, additional, Walton, Krista S., additional, Bingel, Lukas W., additional, Wuttke, Stefan, additional, Andreo, Jacopo, additional, Yaghi, Omar, additional, Zhang, Bing, additional, Yavuz, Cafer T., additional, Nguyen, Thien S., additional, Zamora, Felix, additional, Montoro, Carmen, additional, Zhou, Hongcai, additional, Kirchon, Angelo, additional, and Fairen‐Jimenez, David, additional

Published
2022
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25. How Reproducible are Surface Areas Calculated from the BET Equation?

Author

Universidad de Alicante. Departamento de Química Inorgánica, Osterrieth, Johannes W. M., Rampersad, James, Madden, David G., Rampal, Nakul, Skoric, Luka, Connolly, Bethany M., Allendorf, Mark D., Stavila, Vitalie, Snider, Jonathan L., Ameloot, Rob, Marreiros, João, Coudert, François-Xavier, Cui, Yong, Hou, Bang, D'Alessandro, Deanna M., Doheny, Patrick W., Dincă, Mircea, Sun, Chenyue, Doonan, Christian, Huxley, Michael Thomas, Evans, Jack D., Bara, Dominic, Falcaro, Paolo, Ricco, Raffaele, Farha, Omar, Idrees, Karam B., Islamoglu, Timur, Feng, Pingyun, Yang, Huajun, Forgan, Ross S., Furukawa, Shuhei, Sanchez, Eli, Gascon, Jorge, Telalović, Selvedin, Ghosh, Sujit K., Mukherjee, Soumya, Hill, Matthew R., Sadiq, Muhammed Munir, Horcajada, Patricia, DeWitt, Stephen J. A., Salcedo-Abraira, Pablo, Kaneko, Katsumi, Kukobat, Radovan, Kenvin, Jeff, Keskin, Seda, Kitagawa, Susumu, Otake, Ken-ichi, Lively, Ryan P., Llewellyn, Phillip L., Lotsch, Bettina V., Emmerling, Sebastian T., Pütz, Alexander M., Martí-Gastaldo, Carlos, Padial, Natalia M., Garcia-Martinez, Javier, Linares, Noemi, Maspoch, Daniel, Rosseinsky, Matthew J., Suárez del Pino, Jose A., Moghadam, Peyman Z., Oktavian, Rama, Morris, Russel E., Wheatley, Paul S., Navarro, Jorge, Petit, Camille, Danaci, David, Katsoulidis, Alexandros P., Schröder, Martin, Han, Xue, Yang, Sihai, Serre, Christian, Mouchaham, Georges, Sholl, David S., Thyagarajan, Raghuram, Siderius, Daniel, van der Veen, Monique A., Snurr, Randall Q., Goncalves, Rebecca B., Telfer, Shane, Lee, Seok J., Ting, Valeska P., Rowlandson, Jemma L., Uemura, Takashi, Iiyuka, Tomoya, Rega, Davide, Van Speybroeck, Veronique, Rogge, Sven M.J., Lamaire, Aran, Walton, Krista S., Bingel, Lukas W., Wuttke, Stefan, Andreo, Jacopo, Yaghi, Omar, Ania, Conchi O., Zhang, Bing, Yavuz, Cafer T., Nguyen, Thien S., Zamora, Félix, Montoro, Carmen, Zhou, Hongcai, Kirchon, Angelo, Fairen-Jimenez, David, Azevedo, Diana, Vilarrasa-García, Enrique, Santos, Bianca F., Bu, Xian-He, Chang, Ze, Bunzen, Hana, Champness, Neil R., Griffin, Sarah L., Chen, Banglin, Lin, Rui-Biao, Coasne, Benoit, Cohen, Seth, Moreton, Jessica C., Colón, Yamil J., Chen, Linjiang, Clowes, Rob, Universidad de Alicante. Departamento de Química Inorgánica, Osterrieth, Johannes W. M., Rampersad, James, Madden, David G., Rampal, Nakul, Skoric, Luka, Connolly, Bethany M., Allendorf, Mark D., Stavila, Vitalie, Snider, Jonathan L., Ameloot, Rob, Marreiros, João, Coudert, François-Xavier, Cui, Yong, Hou, Bang, D'Alessandro, Deanna M., Doheny, Patrick W., Dincă, Mircea, Sun, Chenyue, Doonan, Christian, Huxley, Michael Thomas, Evans, Jack D., Bara, Dominic, Falcaro, Paolo, Ricco, Raffaele, Farha, Omar, Idrees, Karam B., Islamoglu, Timur, Feng, Pingyun, Yang, Huajun, Forgan, Ross S., Furukawa, Shuhei, Sanchez, Eli, Gascon, Jorge, Telalović, Selvedin, Ghosh, Sujit K., Mukherjee, Soumya, Hill, Matthew R., Sadiq, Muhammed Munir, Horcajada, Patricia, DeWitt, Stephen J. A., Salcedo-Abraira, Pablo, Kaneko, Katsumi, Kukobat, Radovan, Kenvin, Jeff, Keskin, Seda, Kitagawa, Susumu, Otake, Ken-ichi, Lively, Ryan P., Llewellyn, Phillip L., Lotsch, Bettina V., Emmerling, Sebastian T., Pütz, Alexander M., Martí-Gastaldo, Carlos, Padial, Natalia M., Garcia-Martinez, Javier, Linares, Noemi, Maspoch, Daniel, Rosseinsky, Matthew J., Suárez del Pino, Jose A., Moghadam, Peyman Z., Oktavian, Rama, Morris, Russel E., Wheatley, Paul S., Navarro, Jorge, Petit, Camille, Danaci, David, Katsoulidis, Alexandros P., Schröder, Martin, Han, Xue, Yang, Sihai, Serre, Christian, Mouchaham, Georges, Sholl, David S., Thyagarajan, Raghuram, Siderius, Daniel, van der Veen, Monique A., Snurr, Randall Q., Goncalves, Rebecca B., Telfer, Shane, Lee, Seok J., Ting, Valeska P., Rowlandson, Jemma L., Uemura, Takashi, Iiyuka, Tomoya, Rega, Davide, Van Speybroeck, Veronique, Rogge, Sven M.J., Lamaire, Aran, Walton, Krista S., Bingel, Lukas W., Wuttke, Stefan, Andreo, Jacopo, Yaghi, Omar, Ania, Conchi O., Zhang, Bing, Yavuz, Cafer T., Nguyen, Thien S., Zamora, Félix, Montoro, Carmen, Zhou, Hongcai, Kirchon, Angelo, Fairen-Jimenez, David, Azevedo, Diana, Vilarrasa-García, Enrique, Santos, Bianca F., Bu, Xian-He, Chang, Ze, Bunzen, Hana, Champness, Neil R., Griffin, Sarah L., Chen, Banglin, Lin, Rui-Biao, Coasne, Benoit, Cohen, Seth, Moreton, Jessica C., Colón, Yamil J., Chen, Linjiang, and Clowes, Rob

Abstract

Porosity and surface area analysis play a prominent role in modern materials science. At the heart of this sits the Brunauer–Emmett–Teller (BET) theory, which has been a remarkably successful contribution to the field of materials science. The BET method was developed in the 1930s for open surfaces but is now the most widely used metric for the estimation of surface areas of micro- and mesoporous materials. Despite its widespread use, the calculation of BET surface areas causes a spread in reported areas, resulting in reproducibility problems in both academia and industry. To prove this, for this analysis, 18 already-measured raw adsorption isotherms were provided to sixty-one labs, who were asked to calculate the corresponding BET areas. This round-robin exercise resulted in a wide range of values. Here, the reproducibility of BET area determination from identical isotherms is demonstrated to be a largely ignored issue, raising critical concerns over the reliability of reported BET areas. To solve this major issue, a new computational approach to accurately and systematically determine the BET area of nanoporous materials is developed. The software, called “BET surface identification” (BETSI), expands on the well-known Rouquerol criteria and makes an unambiguous BET area assignment possible.

Published
2022

26. How Reproducible are Surface Areas Calculated from the BET Equation?

Author

European Commission, European Research Council, University of Cambridge, Trinity College Cambridge, National Nuclear Security Administration (US), Department of Energy (US), Alexander von Humboldt Foundation, Center for Advancing Electronics Dresden, Science and Engineering Research Board (India), Ministerio de Ciencia, Innovación y Universidades (España), Agencia Estatal de Investigación (España), Universidad de Alicante, Research Foundation - Flanders, Engineering and Physical Sciences Research Council (UK), National Research Foundation of Korea, Indonesia Endowment Fund for Education, National Institute of Standards and Technology (US), Osterrieth, Johannes W. M., Rampersad, James, Madden, David, Rampal, Nakul, Skoric, Luka, Connolly, Bethany, Allendorf, Mark D., Stavila, Vitalie, Snider, Jonathan L., Ameloot, Rob, Marreiros, João, Bara, Dominic, Furukawa, Shuhei, Sánchez, Eli, Gascón, Jorge, Telalović, Selvedin, Ghosh, Sujit K., Mukherjee, Soumya, Hill, Matthew R., Sadiq, Muhammed Munir, Horcajada, Patricia, DeWitt, Stephen J. A., Salcedo Abraira, Pablo, Kaneko, Katsumi, Kukobat, Radovan, Kenvin, Jeff, Keskin, Seda, Kitagawa, Susumu, Otake, Ken-Ichi, Lively, Ryan P., Llewellyn, Phillip, Lotsch, Bettina V., Emmerling, Sebastian T., Pütz, Alexander M., Martí-Gastaldo, Carlos, Padial, Natalia M., García-Martínez, Javier, Linares, Noemí, Maspoch, Daniel, Rosseinsky, Matthew J., Suárez, José Antonio, Moghadam, Peyman, Oktavian, Rama, Morris, Russell E., Wheatley, Paul S., Navarro, Jorge, Petit, Camille, Danaci, David, Katsoulidis, Alexandros P., Schröder, Martin, Han, Xue, Yang, Sihai, Serre, Christian, Mouchaham, Georges, Sholl, David S., Thyagarajan, Raghuram, Siderius, Daniel, Veen, Monique A. van der, Snurr, Randall Q., Goncalves, Rebecca B., Telfer, Shane, Lee, Seok J., Ting, Valeska P., Rowlandson, Jemma L., Uemura, Takashi, Iiyuka, Tomoya, Rega, Davide, Speybroeck, Veronique van, Rogge, Sven M. J., Lamaire, Aran, Walton, Krista S., Bingel, Lukas W., Wuttke, Stefan, Andreo, Jacopo, Yaghi, Omar, Ania, Conchi O., Zhang, Bing, Yavuz, Cafer T., Nguyen, Thien S., Zamora, Félix, Montoro, Carmen, Zhou, Hongcai, Kirchon, Angelo, Fairen-Jiménez, David, Azevedo, Diana, Vilarrasa-García, E., Santos, Bianca S., Bu, Xian-He, Chang, Ze, Bunzen, Hana, Champness, Neil R., Griffin, Sarah L., Chen, Banglin, Lin, Rui-Biao, Coasne, Benoit, Cohen, Seth, Moreton, Jessica C., Colón, Yamil J., Chen, Linjiang, Clowes, Rob, Coudert, François Xavier, Cui, Yong, Hou, Bang, D'Alessandro, Deanna M., Doheny, Patrick W., Dincă, Mircea, Sun, Chenyue, Doonan, Christian J., Huxley, Michael Thomas, Evans, Jack D., Falcaro, Paolo, Ricco, Raffaele, Farha, Omar, Idrees, Karam B., Islamoglu, Timur, Feng, Pingyun, Chang, Huajun, Forgan, Ross S., European Commission, European Research Council, University of Cambridge, Trinity College Cambridge, National Nuclear Security Administration (US), Department of Energy (US), Alexander von Humboldt Foundation, Center for Advancing Electronics Dresden, Science and Engineering Research Board (India), Ministerio de Ciencia, Innovación y Universidades (España), Agencia Estatal de Investigación (España), Universidad de Alicante, Research Foundation - Flanders, Engineering and Physical Sciences Research Council (UK), National Research Foundation of Korea, Indonesia Endowment Fund for Education, National Institute of Standards and Technology (US), Osterrieth, Johannes W. M., Rampersad, James, Madden, David, Rampal, Nakul, Skoric, Luka, Connolly, Bethany, Allendorf, Mark D., Stavila, Vitalie, Snider, Jonathan L., Ameloot, Rob, Marreiros, João, Bara, Dominic, Furukawa, Shuhei, Sánchez, Eli, Gascón, Jorge, Telalović, Selvedin, Ghosh, Sujit K., Mukherjee, Soumya, Hill, Matthew R., Sadiq, Muhammed Munir, Horcajada, Patricia, DeWitt, Stephen J. A., Salcedo Abraira, Pablo, Kaneko, Katsumi, Kukobat, Radovan, Kenvin, Jeff, Keskin, Seda, Kitagawa, Susumu, Otake, Ken-Ichi, Lively, Ryan P., Llewellyn, Phillip, Lotsch, Bettina V., Emmerling, Sebastian T., Pütz, Alexander M., Martí-Gastaldo, Carlos, Padial, Natalia M., García-Martínez, Javier, Linares, Noemí, Maspoch, Daniel, Rosseinsky, Matthew J., Suárez, José Antonio, Moghadam, Peyman, Oktavian, Rama, Morris, Russell E., Wheatley, Paul S., Navarro, Jorge, Petit, Camille, Danaci, David, Katsoulidis, Alexandros P., Schröder, Martin, Han, Xue, Yang, Sihai, Serre, Christian, Mouchaham, Georges, Sholl, David S., Thyagarajan, Raghuram, Siderius, Daniel, Veen, Monique A. van der, Snurr, Randall Q., Goncalves, Rebecca B., Telfer, Shane, Lee, Seok J., Ting, Valeska P., Rowlandson, Jemma L., Uemura, Takashi, Iiyuka, Tomoya, Rega, Davide, Speybroeck, Veronique van, Rogge, Sven M. J., Lamaire, Aran, Walton, Krista S., Bingel, Lukas W., Wuttke, Stefan, Andreo, Jacopo, Yaghi, Omar, Ania, Conchi O., Zhang, Bing, Yavuz, Cafer T., Nguyen, Thien S., Zamora, Félix, Montoro, Carmen, Zhou, Hongcai, Kirchon, Angelo, Fairen-Jiménez, David, Azevedo, Diana, Vilarrasa-García, E., Santos, Bianca S., Bu, Xian-He, Chang, Ze, Bunzen, Hana, Champness, Neil R., Griffin, Sarah L., Chen, Banglin, Lin, Rui-Biao, Coasne, Benoit, Cohen, Seth, Moreton, Jessica C., Colón, Yamil J., Chen, Linjiang, Clowes, Rob, Coudert, François Xavier, Cui, Yong, Hou, Bang, D'Alessandro, Deanna M., Doheny, Patrick W., Dincă, Mircea, Sun, Chenyue, Doonan, Christian J., Huxley, Michael Thomas, Evans, Jack D., Falcaro, Paolo, Ricco, Raffaele, Farha, Omar, Idrees, Karam B., Islamoglu, Timur, Feng, Pingyun, Chang, Huajun, and Forgan, Ross S.

Abstract

Porosity and surface area analysis play a prominent role in modern materials science. At the heart of this sits the Brunauer–Emmett–Teller (BET) theory, which has been a remarkably successful contribution to the field of materials science. The BET method was developed in the 1930s for open surfaces but is now the most widely used metric for the estimation of surface areas of micro- and mesoporous materials. Despite its widespread use, the calculation of BET surface areas causes a spread in reported areas, resulting in reproducibility problems in both academia and industry. To prove this, for this analysis, 18 already-measured raw adsorption isotherms were provided to sixty-one labs, who were asked to calculate the corresponding BET areas. This round-robin exercise resulted in a wide range of values. Here, the reproducibility of BET area determination from identical isotherms is demonstrated to be a largely ignored issue, raising critical concerns over the reliability of reported BET areas. To solve this major issue, a new computational approach to accurately and systematically determine the BET area of nanoporous materials is developed. The software, called “BET surface identification” (BETSI), expands on the well-known Rouquerol criteria and makes an unambiguous BET area assignment possible.

Published
2022

28. A Pyrene-4,5,9,10-Tetraone-Based Covalent Organic Framework Delivers High Specific Capacity as a Li-Ion Positive Electrode

Author

Gao, Hui, primary, Neale, Alex R., additional, Zhu, Qiang, additional, Bahri, Mounib, additional, Wang, Xue, additional, Yang, Haofan, additional, Xu, Yongjie, additional, Clowes, Rob, additional, Browning, Nigel D., additional, Little, Marc A., additional, Hardwick, Laurence J., additional, and Cooper, Andrew I., additional

Published
2022
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29. How Reproducible Are Surface Areas Calculated from the BET Equation?

Author

Osterrieth, Johannes, primary, Rampersad, James, additional, Madden, David G., additional, Rampal, Nakul, additional, Skoric, Luka, additional, Connolly, Bethany, additional, Allendorf, Mark, additional, Stavila, Vitalie, additional, SNIDER, JONATHAN, additional, Ameloot, Rob, additional, Marreiros, Joao, additional, Ania, Conchi O., additional, Azevedo, Diana C. S., additional, Vilarrasa-García, Enrique, additional, Santos, Bianca F, additional, Bu, Xian-He, additional, Zang, Xe, additional, Bunzen, Hana, additional, Champness, Neil, additional, Griffin, Sarah L., additional, Chen, Banglin, additional, Lin, Rui-Biao, additional, Coasne, Benoit, additional, Cohen, Seth M., additional, Moreton, Jessica C., additional, Colon, Yamil J., additional, Chen, Linjiang, additional, Clowes, Rob, additional, Coudert, François-Xavier, additional, Cui, Yong, additional, Hou, Bang, additional, D’Alessandro, Deanna, additional, Doheny, Patrick W., additional, Dinca, Mircea, additional, Sun, Chenyue, additional, Doonan, Christian, additional, Huxley, Michael, additional, Evans, Jack D., additional, falcaro, paolo, additional, Riccò, Raffaele, additional, Farha, Omar K., additional, Idrees, Karam B., additional, Islamoglu, Timur, additional, Feng, Pingyun, additional, Yang, Huajun, additional, Forgan, Ross, additional, Bara, Dominic, additional, Furukawa, Shuhei, additional, Sanchez, Elisabeth, additional, Gascon, Jorge, additional, Telalovic, Selvedin, additional, Ghosha, Sujit K., additional, MUKHERJEE, SOUMYA, additional, Hill, Matthew R., additional, Sadiq, Muhammad Munir, additional, Horcajada, Patricia, additional, Salcedo-Abraira, Pablo, additional, Kaneko, Katsumi, additional, Kukobat, Radovan, additional, Kenvin, Jeffrey, additional, Keskin, Seda, additional, Kitagawa, Susumu, additional, Otake, Kenichi, additional, Lively, Ryan P., additional, DeWitt, Stephen J. A., additional, Llewellyn, Philip L., additional, Lotsch, Bettina, additional, Emmerling, Sebastian T., additional, Pütz, Alexander, additional, Martí-Gastaldo, Carlos, additional, Muñoz, Natalia, additional, Garcia-Martinez, Javier, additional, Linares, Noemi, additional, Maspoch, Daniel, additional, Suarez, Jose Antonio, additional, Moghadam, Peyman, additional, Oktavian, Rama, additional, Morris, Russell, additional, Wheatley, Paul, additional, Navarro, Jorge, additional, Petit, Camille, additional, Danaci, David, additional, Rosseinsky, Matthew, additional, Katsoulidis, Alexandros, additional, Schroder, Martin, additional, Han, Xue, additional, Yang, Sihai, additional, Serre, Christian, additional, Mouchaham, Georges, additional, Sholl, David, additional, Thyagarajan, Raghuram, additional, Siderius, Daniel, additional, Snurr, Randall Q., additional, Goncalves, Rebecca B., additional, Telfer, Shane G., additional, Lee, Seok J., additional, Ting, Valeska, additional, Rowlandson, Jemma, additional, Uemura, Takeshi, additional, Iiyuka, Tomoya, additional, van der Veen, Monique, additional, Rega, Davide, additional, Vanspeybroeck, Veronique, additional, Lamaire, Aran, additional, Rogge, Sven, additional, Walton, Krista, additional, Bingel, Lukas W., additional, Wuttke, Stefan, additional, Andreo, Jacopo, additional, Yaghi, Omar, additional, Zhang, Bing, additional, Yavuz, Cafer, additional, Nguyen, Thien, additional, Zamora, Felix, additional, Montoro, Carmen, additional, Zhou, Hong-Cai, additional, Angelo, Kirchon, additional, and Fairen-Jimenez, David, additional

Published
2022
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30. A stable covalent organic framework for photocatalytic carbon dioxide reduction† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc03800k

Author

Fu, Zhiwei, Wang, Xiaoyan, Gardner, Adrian M., Wang, Xue, Chong, Samantha Y., Neri, Gaia, Cowan, Alexander J., Liu, Lunjie, Li, Xiaobo, Vogel, Anastasia, Clowes, Rob, Bilton, Matthew, Chen, Linjiang, Sprick, Reiner Sebastian, and Cooper, Andrew I.

Subjects
Chemistry
Abstract

A metal-decorated alkene-linked covalent organic framework is a robust, selective photocatalyst for CO2 reduction., Photocatalytic conversion of CO2 into fuels is an important challenge for clean energy research and has attracted considerable interest. Here we show that tethering molecular catalysts—a rhenium complex, [Re(bpy)(CO)3Cl]—together in the form of a crystalline covalent organic framework (COF) affords a heterogeneous photocatalyst with a strong visible light absorption, a high CO2 binding affinity, and ultimately an improved catalytic performance over its homogeneous Re counterpart. The COF incorporates bipyridine sites, allowing for ligation of the Re complex, into a fully π-conjugated backbone that is chemically robust and promotes light-harvesting. A maximum rate of 1040 μmol g–1 h–1 for CO production with 81% selectivity was measured. CO production rates were further increased up to 1400 μmol g–1 h–1, with an improved selectivity of 86%, when a photosensitizer was added. Addition of platinum resulted in production of syngas, hence, the co-formation of H2 and CO, the chemical composition of which could be adjusted by varying the ratio of COF to platinum. An amorphous analog of the COF showed significantly lower CO production rates, suggesting that crystallinity of the COF is beneficial to its photocatalytic performance in CO2 reduction.

Published
2019

32. Integrated Covalent Organic Framework/Carbon Nanotube Composite as Li‐Ion Positive Electrode with Ultra‐High Rate Performance

Author

Gao, Hui, primary, Zhu, Qiang, additional, Neale, Alex R., additional, Bahri, Mounib, additional, Wang, Xue, additional, Yang, Haofan, additional, Liu, Lunjie, additional, Clowes, Rob, additional, Browning, Nigel D., additional, Sprick, Reiner Sebastian, additional, Little, Marc A., additional, Hardwick, Laurence J., additional, and Cooper, Andrew I., additional

Published
2021
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35. Using Sound to Synthesize Covalent Organic Frameworks in Water

Author

Zhao, Wei, primary, Yan, Peiyao, primary, Yang, Haofan, primary, Bahri, Mounib, primary, James, Alex, primary, CHEN, HONGMEI, primary, Liu, Lunjie, primary, Liu, Boyu, primary, Pang, Zhongfu, primary, Clowes, Rob, primary, Browning, Nigel D., primary, Ward, John W., primary, Wu, Yue, primary, and Cooper, AndrewI., primary

Published
2021
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36. Continuous flow synthesis of MOF UTSA-16(Zn), mixed-metal and magnetic composites for CO2capture – toward scalable manufacture

Author

Woodliffe, John Luke, Molinar-Díaz, Jesús, Clowes, Rob, Hussein, Oday H., Lester, Ed, Ferrari, Rebecca, Ahmed, Ifty, and Laybourn, Andrea

Abstract

UTSA-16(Zn) is a zinc and citrate-based metal-organic framework (MOF) which has shown highly promising performance for CO2capture. However, the transition of this MOF to industrial application has been hindered as a scalable synthesis method has not yet been reported. Herein we report the first scalable continuous flow synthesis of UTSA-16(Zn), demonstrating a production rate of 173 g/h, which is a 77-fold increase compared to previously reported batch methods. Sustainability of the synthesis was maximised using low-cost non-toxic reagents and a low-energy flow reactor operating at atmospheric pressure. Chemical (reactant ratios, Zn/Mg mixed-metal) and process parameters (solvent ratio, flow rate, temperature) were optimised to continuously produce UTSA-16(Zn) which also demonstrated a high CO2adsorption capacity up to 3.8 mmol/g and conversion yield of up to 66 %. Pristine MOFs are typically thermally insulating, thus thermal regeneration is challenging. To overcome this limitation, magnetic nanoparticles can be embedded within the MOF. This enables fast and energy efficient regeneration through magnetic induction heating. Here, citrate-coated Fe3O4magnetic nanoparticles (MNP-CA) were successfully incorporated into the flow synthesis process of UTSA-16(Zn) to form UTSA-16(Zn)@MNP-CA magnetic framework composites (MFCs), representing the highest production rate reported of any MFC to date (152 g/h c.f. 13 g/h for MgFe2O4@UiO-66-NH2). UTSA-16(Zn)@MNP-CA MFCs demonstrate rapid heating under a magnetic field (26–150 °C in 60 s). The flow method developed herein is also widely applicable for scalable manufacture of other MOFs and MFCs, enabling their broader transition towards industrial applications.

Published
2024
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37. Functional materials discovery using energystructurefunction maps

Author

Pulido, Angeles, Chen, Linjiang, Kaczorowski, Tomasz, Holden, Daniel, Little, Marc A., Chong, Samantha Y., Slater, Benjamin J., McMahon, David P., Bonillo, Baltasar, Stackhouse, Chloe J., Stephenson, Andrew, Kane, Christopher M., Clowes, Rob, Hasell, Tom, Cooper, Andrew I., and Day, Graeme M.

Subjects
Structure, Atomic properties, Molecular crystals -- Atomic properties -- Structure, Crystal structure
Abstract

Author(s): Angeles Pulido [1]; Linjiang Chen [2]; Tomasz Kaczorowski [2]; Daniel Holden [2]; Marc A. Little [2]; Samantha Y. Chong [2]; Benjamin J. Slater [2]; David P. McMahon [1]; Baltasar [...], Molecular crystals cannot be designed in the same manner as macroscopic objects, because they do not assemble according to simple, intuitive rules. Their structures result from the balance of many weak interactions, rather than from the strong and predictable bonding patterns found in metalorganic frameworks and covalent organic frameworks. Hence, design strategies that assume a topology or other structural blueprint will often fail. Here we combine computational crystal structure prediction and property prediction to build energystructurefunction maps that describe the possible structures and properties that are available to a candidate molecule. Using these maps, we identify a highly porous solid, which has the lowest density reported for a molecular crystal so far. Both the structure of the crystal and its physical properties, such as methane storage capacity and guest-molecule selectivity, are predicted using the molecular structure as the only input. More generally, energystructurefunction maps could be used to guide the experimental discovery of materials with any target function that can be calculated from predicted crystal structures, such as electronic structure or mechanical properties.

Published
2017
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38. Inherent Ethyl Acetate Selectivity in a Trianglimine Molecular Solid

Author

He, Donglin, primary, Zhao, Chengxi, additional, Chen, Linjiang, additional, Little, Marc A., additional, Chong, Samantha Y., additional, Clowes, Rob, additional, McKie, Katherine, additional, Roper, Mark G., additional, Day, Graeme M., additional, Liu, Ming, additional, and Cooper, Andrew I., additional

Published
2021
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39. How Reproducible Are Surface Areas Calculated from the BET Equation?

Author

Osterrieth, Johannes, primary, Rampersad, James, primary, Madden, David G., primary, Rampal, Nakul, primary, Skoric, Luka, primary, Connolly, Bethany, primary, Allendorf, Mark, primary, Stavila, Vitalie, primary, SNIDER, JONATHAN, primary, Ameloot, Rob, primary, Marreiros, Joao, primary, Ania, ConchiO., primary, Azevedo, Diana C. S., primary, Vilarrasa-García, Enrique, primary, Santos, Bianca F, primary, Bu, Xian-He, primary, Zang, Xe, primary, Bunzen, Hana, primary, Champness, Neil, primary, Griffin, Sarah L., primary, Chen, Banglin, primary, Lin, Rui-Biao, primary, Coasne, Benoit, primary, Cohen, Seth M., primary, Moreton, JessicaC., primary, Colon, Yamil J., primary, Chen, Linjiang, primary, Clowes, Rob, primary, Coudert, François-Xavier, primary, Cui, Yong, primary, Hou, Bang, primary, D’Alessandro, Deanna, primary, Doheny, Patrick W., primary, Dinca, Mircea, primary, Sun, Chenyue, primary, Doonan, Christian, primary, Huxley, Michael, primary, Evans, Jack D., primary, falcaro, paolo, primary, Riccò, Raffaele, primary, Farha, OmarK., primary, Idrees, Karam B., primary, Islamoglu, Timur, primary, Feng, Pingyun, primary, Yang, Huajun, primary, Forgan, Ross, primary, Bara, Dominic, primary, Furukawa, Shuhei, primary, Sanchez, Elisabeth, primary, Gascon, Jorge, primary, Telalovic, Selvedin, primary, Ghosha, Sujit K., primary, MUKHERJEE, SOUMYA, primary, Hill, Matthew R., primary, Sadiq, Muhammad Munir, primary, Horcajada, Patricia, primary, Salcedo-Abraira, Pablo, primary, Kaneko, Katsumi, primary, Kukobat, Radovan, primary, Kenvin, Jeffrey, primary, Keskin, Seda, primary, Kitagawa, Susumu, primary, Otake, Kenichi, primary, Lively, Ryan P., primary, DeWitt, Stephen J. A., primary, Llewellyn, Philip L., primary, Lotsch, Bettina, primary, Emmerling, Sebastian T., primary, Pütz, Alexander, primary, Martí-Gastaldo, Carlos, primary, Muñoz, Natalia, primary, Garcia-Martinez, Javier, primary, Linares, Noemi, primary, Maspoch, Daniel, primary, Suarez, Jose Antonio, primary, Moghadam, Peyman, primary, Oktavian, Rama, primary, Morris, Russell, primary, Wheatley, Paul, primary, Navarro, Jorge, primary, Petit, Camille, primary, Danaci, David, primary, Rosseinsky, Matthew, primary, Katsoulidis, Alexandros, primary, Schroder, Martin, primary, Han, Xue, primary, Yang, Sihai, primary, Serre, Christian, primary, Mouchaham, Georges, primary, Sholl, David, primary, Thyagarajan, Raghuram, primary, Siderius, Daniel, primary, Snurr, Randall Q., primary, Goncalves, Rebecca B., primary, Telfer, Shane G., primary, Lee, Seok J., primary, Ting, Valeska, primary, Rowlandson, Jemma, primary, Uemura, Takeshi, primary, Iiyuka, Tomoya, primary, van der Veen, Monique, primary, Rega, Davide, primary, Vanspeybroeck, Veronique, primary, Lamaire, Aran, primary, Rogge, Sven, primary, Walton, Krista, primary, Bingel, LukasW., primary, Wuttke, Stefan, primary, Andreo, Jacopo, primary, Yaghi, Omar, primary, Zhang, Bing, primary, Yavuz, Cafer, primary, Nguyen, Thien, primary, Zamora, Felix, primary, Montoro, Carmen, primary, Zhou, Hong-Cai, primary, Angelo, Kirchon, primary, and Fairen-Jimenez, David, primary

Published
2021
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40. Melt-Quenched Porous Organic Cage Glasses

Author

Brand, Michael C., primary, Greenwell, Francesca, additional, Clowes, Rob, additional, Egleston, Benjamin, additional, Kai, Aiting, additional, Cooper, Andrew I., additional, Bennett, Thomas, additional, and Greenaway, Rebecca L., additional

Published
2021
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43. Controlling Photocatalytic Activity by Self‐Assembly – Tuning Perylene Bisimide Photocatalysts for the Hydrogen Evolution Reaction

Author

McDowall, Daniel, primary, Greeves, Benjamin J., additional, Clowes, Rob, additional, McAulay, Kate, additional, Fuentes‐Caparrós, Ana M., additional, Thomson, Lisa, additional, Khunti, Nikul, additional, Cowieson, Nathan, additional, Nolan, Michael C., additional, Wallace, Matthew, additional, Cooper, Andrew I., additional, Draper, Emily R., additional, Cowan, Alexander J., additional, and Adams, Dave J., additional

Published
2020
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45. Controlling Activity by Self-Assembly – Tuning Perylene Bisimide Photocatalysts for the Hydrogen Evolution Reaction

Author

McDowall, Daniel, primary, Greeves, Ben, primary, McAulay, Kate, primary, Fuentes-Caparros, Ana, primary, Thomson, Lisa, primary, Khunti, Nikul, primary, Cowieson, Nathan, primary, Nolan, Michael, primary, Wallace, Matthew, primary, Cooper, AndrewI., primary, Draper, Emily R., primary, Cowan, Alex, primary, Adams, Dave, primary, and Clowes, Rob, primary

Published
2020
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48. An Expandable Hydrogen-Bonded Organic Framework Characterized by Three-Dimensional Electron Diffraction

Author

Cui, Peng, Svensson Grape, Erik, Spackman, Peter R., Wu, Yue, Clowes, Rob, Day, Graeme M., Inge, A. Ken, Little, Marc A., Cooper, Andrew, Cui, Peng, Svensson Grape, Erik, Spackman, Peter R., Wu, Yue, Clowes, Rob, Day, Graeme M., Inge, A. Ken, Little, Marc A., and Cooper, Andrew

Abstract

A molecular crystal of a 2-D hydrogen-bonded organic framework (HOF) undergoes an unusual structural transformation after solvent removal from the crystal pores during activation. The conformationally flexible host molecule, ABTPA, adapts its molecular conformation during activation to initiate a framework expansion. The microcrystalline activated phase was characterized by three-dimensional electron diffraction (3D ED), which revealed that ABTPA uses out-of-plane anthracene units as adaptive structural anchors. These units change orientation to generate an expanded, lower density framework material in the activated structure. The porous HOF, ABTPA-2, has robust dynamic porosity (SA(BET) = 1 183 m(2) g(-1)) and exhibits negative area thermal expansion. We use crystal structure prediction (CSP) to understand the underlying energetics behind the structural transformation and discuss the challenges facing CSP for such flexible molecules.

Published
2020
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49. Melt-quenched porous organic cage glasses.

Author

Brand, Michael C., Greenwell, Francesca, Clowes, Rob, Egleston, Benjamin D., Kai, Aiting, Cooper, Andrew I., Bennett, Thomas D., and Greenaway, Rebecca L.

Abstract

The discrete molecular nature of porous organic cages (POCs) has allowed us to direct the formation of crystalline materials by crystal engineering. It has also been possible to create porous amorphous solids by deliberately disrupting the crystalline packing, either with chemical modification or by processing. More recently, organic cages were used to form isotropic porous liquids. However, the connection between solid and liquid states of POCs, and the glass state, are almost completely unexplored. Here, we investigate the melting and glass-forming behaviour of a range of organic cages, including both shape-persistent POCs formed by imine condensation, and reduced and synthetically post-modified amine POCs that are more flexible and lack shape-persistence. The organic cages exhibited melting and quenching of the resultant liquids provides molecular glasses. One of these molecular glasses exhibited improved gas uptake for both CO2 and CH4 compared to the starting amorphous cage. In addition, foaming of the liquid in one case resulted in a more stable and less soluble glass, which demonstrates the potential for an alternative approach to forming materials such as membranes without solution processing. [ABSTRACT FROM AUTHOR]

Published
2021
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50. A stable covalent organic framework for photocatalytic carbon dioxide reduction

Author

Fu, Zhiwei, primary, Wang, Xiaoyan, additional, Gardner, Adrian M., additional, Wang, Xue, additional, Chong, Samantha Y., additional, Neri, Gaia, additional, Cowan, Alexander J., additional, Liu, Lunjie, additional, Li, Xiaobo, additional, Vogel, Anastasia, additional, Clowes, Rob, additional, Bilton, Matthew, additional, Chen, Linjiang, additional, Sprick, Reiner Sebastian, additional, and Cooper, Andrew I., additional

Published
2020
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