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524 results on '"Thallapally, Praveen K."'

102. Early stage structural development of prototypical zeolitic imidazolate framework (ZIF) in solution

Author

Terban, Maxwell W., primary, Banerjee, Debasis, additional, Ghose, Sanjit, additional, Medasani, Bharat, additional, Shukla, Anil, additional, Legg, Benjamin A., additional, Zhou, Yufan, additional, Zhu, Zihua, additional, Sushko, Maria L., additional, De Yoreo, James J., additional, Liu, Jun, additional, Thallapally, Praveen K., additional, and Billinge, Simon J. L., additional

Published
2018
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105. Reduced Magnetism in Core–Shell Magnetite@MOF Composites

Author

Elsaidi, Sameh K., primary, Sinnwell, Michael A., additional, Banerjee, Debasis, additional, Devaraj, Arun, additional, Kukkadapu, Ravi K., additional, Droubay, Timothy C., additional, Nie, Zimin, additional, Kovarik, Libor, additional, Vijayakumar, Murugesan, additional, Manandhar, Sandeep, additional, Nandasiri, Manjula, additional, McGrail, B. Peter, additional, and Thallapally, Praveen K., additional

Published
2017
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108. Isoreticular Expansion of Metal–Organic Frameworks via Pillaring of Metal Templated Tunable Building Layers: Hydrogen Storage and Selective CO2 Capture.

Author

Maity, Kartik, Nath, Karabi, Sinnwell, Michael A., Motkuri, Radha Kishan, Thallapally, Praveen K., and Biradha, Kumar

Subjects
HYDROGEN storage, METAL-organic frameworks, MAGNESIUM hydride, METAL ions, METALS, METHANE
Abstract

The deliberate construction of isoreticular eea‐metal–organic frameworks (MOFs) (Cu‐eea‐1, Cu‐eea‐2 and Cu‐eea‐3) and rtl‐MOFs (Co‐rtl‐1 and Co‐rtl‐2) has been accomplished based on the ligand‐to‐axial pillaring of supermolecular building layers. The use of different metal ions resulted in two types of supermolecular building layers (SBLs): Kagome (kgm) and square lattices (sql) which further interconnect to form anticipated 3D‐MOFs. The isoreticular expansion of (3,6)‐connected Cu‐MOFs has been achieved with desired eea‐topology based on kgm building layers. In addition, two (3,6)‐connected Co‐rtl‐MOFs were also successfully constructed based on sql building layers. The Cu‐eea‐MOFs were shown to act as hydrogen storage materials with appreciable amount of hydrogen uptake abilities. Moreover Cu‐eea‐MOFs have also exhibited remarkable CO2 capture ability at ambient condition compared to nitrogen and methane, due to the presence of amide functionalities. [ABSTRACT FROM AUTHOR]

Published
2019
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111. Removal of TcO4− ions from solution: materials and future outlook.

Author

Banerjee, Debasis, Kim, Dongsang, Schweiger, Michael J., Kruger, Albert A., and Thallapally, Praveen K.

Subjects
TECHNETIUM, NUCLEAR fission, RADIOACTIVE wastes, POLLUTANTS, ION exchange (Chemistry), OXYANIONS
Abstract

Technetium mainly forms during artificial nuclear fission; it exists primarily as TcO4− in nuclear waste, and it is among the most hazardous radiation-derived contaminants because of its long half-life (t1/2 = 2.13 × 105 years) and environmental mobility. The high water solubility of TcO4− (11.3 mol L−1 at 20 °C) and its ability to readily migrate within the upper layer of the Earth's crust make it particularly hazardous. Several types of materials, namely resins, molecular complexes, layered double hydroxides, and pure inorganic and metal–organic materials, have been shown to be capable of capturing TcO4− (or other oxoanions) from solution. In this review, we give a brief description about the types of materials that have been used to capture TcO4− and closely related oxyanions so far and discuss the possibility of using metal–organic frameworks (MOFs) as next-generation ion-exchange materials for the stated application. In particular, with the advent of ultra-stable MOF materials, in conjunction with their chemical tunability, MOFs can be applied to capture these oxyanions under real-life conditions. [ABSTRACT FROM AUTHOR]

Published
2016
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125. Redox-Active Metal-Organic Composites for Highly Selective Oxygen Separation Applications

Author

Zhang, Wen, primary, Banerjee, Debasis, additional, Liu, Jian, additional, Schaef, Herbert T., additional, Crum, Jarrod V., additional, Fernandez, Carlos A., additional, Kukkadapu, Ravi K., additional, Nie, Zimin, additional, Nune, Satish K., additional, Motkuri, Radha K., additional, Chapman, Karena W., additional, Engelhard, Mark H., additional, Hayes, James C., additional, Silvers, Kurt L., additional, Krishna, Rajamani, additional, McGrail, B. Peter, additional, Liu, Jun, additional, and Thallapally, Praveen K., additional

Published
2016
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128. Sorption of CO2 in a hydrogen-bonded diamondoid network of sulfonylcalix[4]arene§.

Author

Sinnwell, Michael A., Thallapally, Praveen K., and Atwood, Jerry L.

Subjects
*HYDROGEN bonding, *DIAMONDOIDS, *TOPOLOGY, *CARBON dioxide, *SORPTION, *CALIXARENES
Abstract

An organic material, p-tert-butyltetrasulfonylcalix[4]arene, self-assembles via hydrogen bonding to form a diamondoid supramolecular network. Possessing discrete, zero-dimensional (0D) microcavities, the thiacalixarene derivative adsorbs CO2 at high pressures. [ABSTRACT FROM AUTHOR]

Published
2018
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129. Sorption of CO2 in a hydrogen-bonded diamondoid network of sulfonylcalix[4]arene§.

Author

Sinnwell, Michael A., Thallapally, Praveen K., and Atwood, Jerry L.

Subjects
HYDROGEN bonding, DIAMONDOIDS, TOPOLOGY, CARBON dioxide, SORPTION, CALIXARENES
Abstract

An organic material, p-tert-butyltetrasulfonylcalix[4]arene, self-assembles via hydrogen bonding to form a diamondoid supramolecular network. Possessing discrete, zero-dimensional (0D) microcavities, the thiacalixarene derivative adsorbs CO2 at high pressures. [ABSTRACT FROM AUTHOR]

Published
2018
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130. Direct Observation of Li+Ions Trapped in a Mg2+-Templated Metal–Organic Framework

Author

Han, Yi, Liu, Kang, Sinnwell, Michael A., Liu, Lili, Huang, Hongliang, and Thallapally, Praveen K.

Abstract

Herein we report the first example of a metal–organic framework (MOF) in which the location of Li+ions trapped in the porous confinement can be unambiguously defined by single-crystal X-ray diffraction. Furthermore, the Li+-doped MOF shows significant enhancement in gas uptake as well as selective adsorption of CO2over CH4.

Published
2019
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131. Investigating CO2Sorption in SIFSIX-3-M (M = Fe, Co, Ni, Cu, Zn) through Computational Studies

Author

Forrest, Katherine A., Pham, Tony, Elsaidi, Sameh K., Mohamed, Mona H., Thallapally, Praveen K., Zaworotko, Michael J., and Space, Brian

Abstract

A combined Monte Carlo (MC) simulation and periodic density functional theory (DFT) study of CO2sorption was performed in SIFSIX-3-M(M = Fe, Co, Ni, Cu, Zn), a family of hybrid ultramicroporous materials (HUMs) that consist of M2+ions coordinated to pyrazine ligands and are pillared with SiF62–(“SIFSIX”) anions. Grand canonical Monte Carlo (GCMC) simulations of CO2sorption in all five SIFSIX-3-Mvariants produced isotherms that are in good agreement with the corresponding experimental measurements. The theoretical isosteric heats of adsorption (Qst) for CO2as obtained through canonical Monte Carlo (CMC) simulations are also in close agreement with the experimental values. Consistent with experiment, the simulations generated the following trend in the CO2Qst: SIFSIX-3-Cu> SIFSIX-3-Ni> SIFSIX-3-Co> SIFSIX-Zn> SIFSIX-3-Fe. The magnitudes of the theoretical Qstand relative trend were further supported by periodic DFT calculations of the adsorption energy for CO2within the respective HUMs. We attribute the observed Qsttrend in SIFSIX-3-Mto their differences in pore size and lattice parameters. Specifically, the sorption energetics decrease with increasing pore size and a/blattice constant. Simulations of CO2sorption in SIFSIX-3-Curesulted in different profiles for the radial distribution function (g(r)) and dipole distribution than within the other analogues due to the smaller pore size and much shorter a/bunit cell lengths of the crystal structure; this is a direct consequence of the Jahn–Teller effect. Although these HUMs are isostructural, notable differences in the classical energy contributions for CO2sorption were observed from the GCMC simulations. Overall, this study demonstrates that the CO2Qstin SIFSIX-3-Mcan be controlled by the choice of the saturated metal, with values ranging from 42 to 54 kJ mol–1.

Published
2019
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132. Auxiliary Ligand-Dependent Assembly of Several Ni/Ni−Cd Compounds with N2O2Donor Tetradentate Symmetrical Schiff Base Ligand

Author

Ge, Ying-Ying, Li, Guo-Bi, Fang, Hua-Cai, Zhan, Xu-Lin, Gu, Zhi-Gang, Chen, Jin-Hao, Sun, Feng, Cai, Yue-Peng, and Thallapally, Praveen K.

Abstract

Several low-dimensional Ni/Ni−Cd complexes containing the N2O2donor tetradentate symmetrical Schiff base ligand bis(acetylacetone)ethylene-diamine (sy-H2L2), namely, [Ni(sy-L2)]2·HLa·ClO4(2), (HLa)2·(ClO4)·(NO3) (3), [Ni(sy-L2)X]2](4,4′-bipy) (where La= 5,7-dimethyl-3,6-dihydro-2H-1,4-diazepine, X = ClO4(4), X = NO3(5), [Ni(sy-L2)Cd(SCN)2]n(6) and [Ni(sy-L2)·Cd(N3)2]n(7), have been synthesized from [Ni(sy-L2)]2·H2O (1). Complex 2is a three-component discrete assembly generated from a (HLa)+moiety bridged with a [Ni(sy-L2)] unit and ClO4−anion. A solution containing complex 2and Cd(NO3)2results in a mixture of 1and 3. Further recrystallization of 1and 3with various auxiliary ligands provides coordination complexes 4−7stabilized by weak hydrogen bonds in which 6and 7represent the first one-dimensional heteronuclear complexes based on the symmetric acacen-base Schiff base ligand.

Published
2024
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133. Prussian Blue Analogues for CO2and SO2Capture and Separation Applications

Author

Thallapally, Praveen K., Motkuri, Radha Kishan, Fernandez, Carlos A., McGrail, B. Peter, and Behrooz, Ghorishi S.

Abstract

Adsorption isotherms of pure gases present in flue gas including CO2, N2, SO2, NO, H2S, and water were studied using prussian blues of chemical formula M3[Co(CN)6]2·nH2O (M = Co, Zn) using an HPVA-100 volumetric gas analyzer and other spectroscopic methods. All the samples were characterized, and the microporous nature of the samples was studied using the BET isotherm. These materials adsorbed 8−10 wt % of CO2at room temperature and 1 bar of pressure with heats of adsorption ranging from 200 to 300 Btu/lb of CO2, which is lower than monoethanolamine (750 Btu/lb of CO2) at the same mass loading. At high pressures (30 bar and 298 K), these materials adsorbed approximately 20−30 wt % of CO2, which corresponds to 3 to 5 molecules of CO2per formula unit. Similar gas adsorption isotherms for SO2, H2S, and NO were collected using a specially constructed volumetric gas analyzer. At close to 1 bar of equilibrium pressure, these materials sorb around 2.5, 2.7, and 1.2 mmol/g of SO2, H2S, and NO. In particular, the uptake of SO2and H2S in Co3[Co(CN)6]2is quite significant since it sorbs around 10 and 4.5 wt % at 0.1 bar of pressure. The stability of prussian blues before and after trace gases was studied using a powder X-ray diffraction instrument, which confirms these materials do not decompose after exposure to trace gases.

Published
2024
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138. Adsorption Kinetics in Nanoscale Porous Coordination Polymers

Author

Nune, Satish K., primary, Thallapally, Praveen K., additional, McGrail, Benard Peter, additional, Annapureddy, Harsha V. R., additional, Dang, Liem X., additional, Mei, Donghai, additional, Karri, Naveen, additional, Alvine, Kyle J., additional, Olszta, Matthew J., additional, Arey, Bruce W., additional, and Dohnalkova, Alice, additional

Published
2015
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140. Understanding the Adsorption Mechanism of Xe and Kr in a Metal–Organic Framework from X-ray Structural Analysis and First-Principles Calculations

Author

Ghose, Sanjit K., primary, Li, Yan, additional, Yakovenko, Andrey, additional, Dooryhee, Eric, additional, Ehm, Lars, additional, Ecker, Lynne E., additional, Dippel, Ann-Christin, additional, Halder, Gregory J., additional, Strachan, Denis M., additional, and Thallapally, Praveen K., additional

Published
2015
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141. Frustrated organic solids display unexpected gas sorption

Author

Thallapally, Praveen K., Dalgarno, Scott J., and Atwood, Jerry L.

Subjects
Sorption -- Analysis, Crystals -- Structure, Crystals -- Research, Chemistry
Abstract

Two crystal structures of p-tert-butylcalix[5]arene (TBC5) are presented, which are both nonporous and represent two inactive phases that are effectively 'dead' with respect to gas sorption. The active frustrated region for TBC5 has represented an entire range of partial desolvates that need to be isolated, identified and studied for gas sorption properties.

Published
2006

145. Hydrophobic pillared square grids for selective removal of CO2 from simulated flue gas

Author

Elsaidi, Sameh K., primary, Mohamed, Mona H., additional, Schaef, Herbert T., additional, Kumar, Amrit, additional, Lusi, Matteo, additional, Pham, Tony, additional, Forrest, Katherine A., additional, Space, Brian, additional, Xu, Wenqian, additional, Halder, Gregory J., additional, Liu, Jun, additional, Zaworotko, Michael J., additional, and Thallapally, Praveen K., additional

Published
2015
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146. Correction: Hydrophobic pillared square grids for selective removal of CO2 from simulated flue gas

Author

Elsaidi, Sameh K., primary, Mohamed, Mona H., additional, Schaef, Herbert T., additional, Kumar, Amrit, additional, Lusi, Matteo, additional, Pham, Tony, additional, Forrest, Katherine A., additional, Space, Brian, additional, Xu, Wenqian, additional, Halder, Gregory J., additional, Liu, Jun, additional, Zaworotko, Michael J., additional, and Thallapally, Praveen K., additional

Published
2015
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