6 results on '"C. John Eom"'
Search Results
2. Human- and machine-centred designs of molecules and materials for sustainability and decarbonization
- Author
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Peng, J, Schwalbe-Koda, D, Akkiraju, K, Xie, T, Giordano, L, Yu, Y, John Eom, C, Lunger, J, Zheng, D, Rao, R, Muy, S, Grossman, J, Reuter, K, Gómez-Bombarelli &, R, Shao-Horn, Y, Jiayu Peng, Daniel Schwalbe-Koda, Karthik Akkiraju, Tian Xie, Livia Giordano, Yang Yu, C. John Eom, Jaclyn R. Lunger, Daniel J. Zheng, Reshma R. Rao, Sokseiha Muy, Jeffrey C. Grossman, Karsten Reuter, Rafael Gómez-Bombarelli &, Yang Shao-Horn, Peng, J, Schwalbe-Koda, D, Akkiraju, K, Xie, T, Giordano, L, Yu, Y, John Eom, C, Lunger, J, Zheng, D, Rao, R, Muy, S, Grossman, J, Reuter, K, Gómez-Bombarelli &, R, Shao-Horn, Y, Jiayu Peng, Daniel Schwalbe-Koda, Karthik Akkiraju, Tian Xie, Livia Giordano, Yang Yu, C. John Eom, Jaclyn R. Lunger, Daniel J. Zheng, Reshma R. Rao, Sokseiha Muy, Jeffrey C. Grossman, Karsten Reuter, Rafael Gómez-Bombarelli &, and Yang Shao-Horn
- Abstract
Breakthroughs in molecular and materials discovery require meaningful outliers to be identified in existing trends. As knowledge accumulates, the inherent bias of human intuition makes it harder to elucidate increasingly opaque chemical and physical principles. Moreover, given the limited manual and intellectual throughput of investigators, these principles cannot be efficiently applied to design new materials across a vast chemical space. Many data-driven approaches, following advances in high-throughput capabilities and machine learning, have tackled these limitations. In this Review, we compare traditional, human-centred methods with state-of-the-art, data-driven approaches to molecular and materials discovery. We first introduce the limitations of human-centred Edisonian, model-system and descriptor-based approaches. We then discuss how data-driven approaches can address these limitations by promoting throughput, reducing cognitive overload and biases, and establishing atomistic understanding that is transferable across a broad chemical space. We examine how high-throughput capabilities can be combined with active learning and inverse design to efficiently optimize materials out of millions or an intractable number of candidates. Lastly, we pinpoint challenges to accelerate future workflows and ultimately enable self-driving platforms, which automate and streamline the optimization of molecules and materials in iterative cycles.
- Published
- 2022
3. Human- and machine-centred designs of molecules and materials for sustainability and decarbonization
- Author
-
Jiayu Peng, Daniel Schwalbe-Koda, Karthik Akkiraju, Tian Xie, Livia Giordano, Yang Yu, C. John Eom, Jaclyn R. Lunger, Daniel J. Zheng, Reshma R. Rao, Sokseiha Muy, Jeffrey C. Grossman, Karsten Reuter, Rafael Gómez-Bombarelli, Yang Shao-Horn, Peng, J, Schwalbe-Koda, D, Akkiraju, K, Xie, T, Giordano, L, Yu, Y, John Eom, C, Lunger, J, Zheng, D, Rao, R, Muy, S, Grossman, J, Reuter, K, Gómez-Bombarelli &, R, and Shao-Horn, Y
- Subjects
transition-metal oxides ,quantum-chemistry ,catalytic-activity ,surface science ,reduction activity ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,Biomaterials ,oxygen evolution reaction ,Machine learning, materials, catalysis ,Materials Chemistry ,organic photovoltaics ,inorganic crystals ,ammonia-synthesis ,scaling relations ,Energy (miscellaneous) - Abstract
Data-driven approaches based on high-throughput capabilities and machine learning hold promise in revolutionizing human-centred materials discovery for sustainability and decarbonization. This Review examines the strengths and limitations of different traditional and emerging approaches to demonstrate their inherent connection and highlight the evolving paradigms of materials design., Breakthroughs in molecular and materials discovery require meaningful outliers to be identified in existing trends. As knowledge accumulates, the inherent bias of human intuition makes it harder to elucidate increasingly opaque chemical and physical principles. Moreover, given the limited manual and intellectual throughput of investigators, these principles cannot be efficiently applied to design new materials across a vast chemical space. Many data-driven approaches, following advances in high-throughput capabilities and machine learning, have tackled these limitations. In this Review, we compare traditional, human-centred methods with state-of-the-art, data-driven approaches to molecular and materials discovery. We first introduce the limitations of human-centred Edisonian, model-system and descriptor-based approaches. We then discuss how data-driven approaches can address these limitations by promoting throughput, reducing cognitive overload and biases, and establishing atomistic understanding that is transferable across a broad chemical space. We examine how high-throughput capabilities can be combined with active learning and inverse design to efficiently optimize materials out of millions or an intractable number of candidates. Lastly, we pinpoint challenges to accelerate future workflows and ultimately enable self-driving platforms, which automate and streamline the optimization of molecules and materials in iterative cycles.
- Published
- 2022
4. In Situ Stimulated Raman Spectroscopy Reveals the Phosphate Network in the Amorphous Cobalt Oxide Catalyst and Its Role in the Catalyst Formation
- Author
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C. John Eom and Jin Suntivich
- Subjects
inorganic chemicals ,In situ ,Materials science ,organic chemicals ,Oxygen evolution ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Phosphate ,01 natural sciences ,0104 chemical sciences ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,Catalysis ,Amorphous solid ,chemistry.chemical_compound ,General Energy ,chemistry ,Chemical engineering ,heterocyclic compounds ,Stimulated raman ,Physical and Theoretical Chemistry ,0210 nano-technology ,Spectroscopy ,Cobalt oxide - Abstract
Amorphous oxides are one of the most active catalysts for the oxygen evolution reaction (OER). However, very little is known about the structure of the amorphous oxide catalyst during OER, especial...
- Published
- 2019
5. Tailoring manganese oxide with atomic precision to increase surface site availability for oxygen reduction catalysis
- Author
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Eun Ju Moon, Steve J. May, Darrell G. Schlom, Carolina Adamo, C. John Eom, Jin Suntivich, Ding-Yuan Kuo, and Ethan J. Crumlin
- Subjects
inorganic chemicals ,Materials science ,Science ,Oxide ,General Physics and Astronomy ,02 engineering and technology ,Electronic structure ,Conductivity ,010402 general chemistry ,01 natural sciences ,Article ,General Biochemistry, Genetics and Molecular Biology ,Catalysis ,Overlayer ,chemistry.chemical_compound ,MD Multidisciplinary ,Electronic effect ,Deposition (phase transition) ,lcsh:Science ,Multidisciplinary ,General Chemistry ,021001 nanoscience & nanotechnology ,0104 chemical sciences ,Chemical engineering ,chemistry ,lcsh:Q ,0210 nano-technology ,Stoichiometry - Abstract
Controlling the structure of catalysts at the atomic level provides an opportunity to establish detailed understanding of the catalytic form-to-function and realize new, non-equilibrium catalytic structures. Here, advanced thin-film deposition is used to control the atomic structure of La2/3Sr1/3MnO3, a well-known catalyst for the oxygen reduction reaction. The surface and sub-surface is customized, whereas the overall composition and d-electron configuration of the oxide is kept constant. Although the addition of SrMnO3 benefits the oxygen reduction reaction via electronic structure and conductivity improvements, SrMnO3 can react with ambient air to reduce the surface site availability. Placing SrMnO3 in the sub-surface underneath a LaMnO3 overlayer allows the catalyst to maintain the surface site availability while benefiting from improved electronic effects. The results show the promise of advanced thin-film deposition for realizing atomically precise catalysts, in which the surface and sub-surface structure and stoichiometry are tailored for functionality, over controlling only bulk compositions., Controlling structures at the atomic level provides an opportunity to design and understand catalysts. Here the authors use thin-film deposition to fabricate perovskite heterostructures in a non-equilibrium manner to assess the effects on electrocatalytic activity for oxygen reduction.
- Published
- 2018
6. Influence of Strain on the Surface–Oxygen Interaction and the Oxygen Evolution Reaction of SrIrO3
- Author
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Darrell G. Schlom, Geoffroy Hautier, Jocienne N. Nelson, Jin Suntivich, Ding-Yuan Kuo, Guido Petretto, C. John Eom, Jason K. Kawasaki, Ethan J. Crumlin, and Kyle Shen
- Subjects
Surface oxygen ,Materials science ,Strain (chemistry) ,Oxygen evolution ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Electrocatalyst ,01 natural sciences ,0104 chemical sciences ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,General Energy ,Chemical engineering ,Physical and Theoretical Chemistry ,0210 nano-technology - Abstract
Understanding how physicochemical properties of materials affect the oxygen evolution reaction (OER) has enormous scientific and technological implications for the OER electrocatalyst design. We pr...
- Published
- 2018
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