Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces

Ye, Jingyun; Truhlar, Donald G.

doi:10.1021/jacs.2c04333

Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces

Journal Article · 05 July 2022 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.2c04333· OSTI ID:1978490

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Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, Pennsylvania 15282, United States; Department of Chemistry and Biomolecular Science, Clarkson University, Potsdam, New York 13699, United States
Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States

Not provided.

Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0008688

OSTI ID:: 1978490

Journal Information:: Journal of the American Chemical Society, Vol. 144, Issue 28; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

References (43)

Standard States for Adsorption on Solid Surfaces: 2D Gases, Surface Liquids, and Langmuir Adsorbates Savara, Aditya The Journal of Physical Chemistry C, Vol. 117, Issue 30 https://doi.org/10.1021/jp404398z	journal	July 2013
Thermodynamics of adsorption from solution. Part 1.—Perfect systems Everett, D. H. Trans. Faraday Soc., Vol. 60, Issue 0 https://doi.org/10.1039/tf9646001803	journal	January 1964
On selection of standard states in adsorption isotherms Conway, B. E.; Angerstein-Kozlowska, H.; Dhar, H. P. Electrochimica Acta, Vol. 19, Issue 8 https://doi.org/10.1016/0013-4686(74)87024-6	journal	August 1974
On thermodynamics of adsorption using gas-solid chromatography Meyer, Edwin F. Journal of Chemical Education, Vol. 57, Issue 2 https://doi.org/10.1021/ed057p120	journal	February 1980
Entropy of adsorption by microcalorimetry. Part 1.—Quasi-ideal chemisorption of CO onto various oxidic systems Garrone, Edoardo; Ghiotti, Giovanna; Giamello, Elio Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 77, Issue 11 https://doi.org/10.1039/f19817702613	journal	January 1981
Catalytic reactions and reactors: A surface science approach Doraiswamy, L. Progress in Surface Science, Vol. 37, Issue 1-4 https://doi.org/10.1016/0079-6816(91)90017-x	journal	January 1991
Adsorption of Atmospheric Gases at the Air−Water Interface. I. NH ₃ Donaldson, D. J. The Journal of Physical Chemistry A, Vol. 103, Issue 1 https://doi.org/10.1021/jp9833247	journal	January 1999
Entropy of adsorption of carbon monoxide on energetically heterogeneous surfaces Xia, X.; Naumann d’Alnoncourt, R.; Muhler, M. Journal of Thermal Analysis and Calorimetry, Vol. 91, Issue 1 https://doi.org/10.1007/s10973-007-8440-x	journal	October 2007
Evaluated kinetic and photochemical data for atmospheric chemistry: Volume V – heterogeneous reactions on solid substrates Crowley, J. N.; Ammann, M.; Cox, R. A. Atmospheric Chemistry and Physics, Vol. 10, Issue 18 https://doi.org/10.5194/acp-10-9059-2010	journal	January 2010
Standard States and Thermochemical Kinetics in Heterogeneous Atmospheric Chemistry Donaldson, D. J.; Ammann, M.; Bartels-Rausch, T. The Journal of Physical Chemistry A, Vol. 116, Issue 24 https://doi.org/10.1021/jp212015g	journal	February 2012
Entropy characteristics of adsorption of n-pentane, benzene, and acetonitrile molecules on the surface of nonporous carbon adsorbents Yashkin, S. N. Russian Chemical Bulletin, Vol. 63, Issue 3 https://doi.org/10.1007/s11172-014-0477-y	journal	March 2014
The Entropies of Adsorbed Molecules Campbell, Charles T.; Sellers, Jason R. V. Journal of the American Chemical Society, Vol. 134, Issue 43 https://doi.org/10.1021/ja3080117	journal	October 2012
Kinetics of NH₃ Desorption and Diffusion on Pt: Implications for the Ostwald Process Borodin, Dmitriy; Rahinov, Igor; Galparsoro, Oihana Journal of the American Chemical Society, Vol. 143, Issue 43 https://doi.org/10.1021/jacs.1c09269	journal	October 2021
Equilibrium Constants and Rate Constants for Adsorbates: Two-Dimensional (2D) Ideal Gas, 2D Ideal Lattice Gas, and Ideal Hindered Translator Models Campbell, Charles T.; Sprowl, Lynza H.; Árnadóttir, Líney The Journal of Physical Chemistry C, Vol. 120, Issue 19 https://doi.org/10.1021/acs.jpcc.6b00975	journal	May 2016
Hindered Translator and Hindered Rotor Models for Adsorbates: Partition Functions and Entropies Sprowl, Lynza H.; Campbell, Charles T.; Árnadóttir, Líney The Journal of Physical Chemistry C, Vol. 120, Issue 18 https://doi.org/10.1021/acs.jpcc.5b11616	journal	April 2016
Correction to “Hindered Translator and Hindered Rotor Models for Adsorbates: Partition Functions and Entropies” Sprowl, Lynza H.; Campbell, Charles T.; Árnadóttir, Líney The Journal of Physical Chemistry C, Vol. 121, Issue 17 https://doi.org/10.1021/acs.jpcc.7b03318	journal	April 2017
Progress in Accurate Chemical Kinetic Modeling, Simulations, and Parameter Estimation for Heterogeneous Catalysis Matera, Sebastian; Schneider, William F.; Heyden, Andreas ACS Catalysis, Vol. 9, Issue 8 https://doi.org/10.1021/acscatal.9b01234	journal	June 2019
Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface Réocreux, Romain; Michel, Carine; Fleurat-Lessard, Paul The Journal of Physical Chemistry C, Vol. 123, Issue 47 https://doi.org/10.1021/acs.jpcc.9b09863	journal	October 2019
Microkinetic Modeling: A Tool for Rational Catalyst Design Motagamwala, Ali Hussain; Dumesic, James A. Chemical Reviews, Vol. 121, Issue 2 https://doi.org/10.1021/acs.chemrev.0c00394	journal	November 2020
Computational Methods in Heterogeneous Catalysis Chen, Benjamin W. J.; Xu, Lang; Mavrikakis, Manos Chemical Reviews, Vol. 121, Issue 2 https://doi.org/10.1021/acs.chemrev.0c01060	journal	December 2020
Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO ₂ conversion Morales‐García, Ángel; Viñes, Francesc; Gomes, José R. B. WIREs Computational Molecular Science, Vol. 11, Issue 4 https://doi.org/10.1002/wcms.1530	journal	April 2021
Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis Bernales, Varinia; Ortuño, Manuel A.; Truhlar, Donald G. ACS Central Science, Vol. 4, Issue 1 https://doi.org/10.1021/acscentsci.7b00500	journal	December 2017
Functional metal–organic frameworks for catalytic applications Xu, Chunping; Fang, Ruiqi; Luque, Rafael Coordination Chemistry Reviews, Vol. 388 https://doi.org/10.1016/j.ccr.2019.03.005	journal	June 2019
State of the Art and Prospects in Metal–Organic Framework (MOF)-Based and MOF-Derived Nanocatalysis Wang, Qi; Astruc, Didier Chemical Reviews, Vol. 120, Issue 2 https://doi.org/10.1021/acs.chemrev.9b00223	journal	June 2019
Atomically Dispersed Metals on Well-Defined Supports including Zeolites and Metal–Organic Frameworks: Structure, Bonding, Reactivity, and Catalysis Babucci, Melike; Guntida, Adisak; Gates, Bruce C. Chemical Reviews, Vol. 120, Issue 21 https://doi.org/10.1021/acs.chemrev.0c00864	journal	October 2020
Metal–Organic Framework-Based Catalysts with Single Metal Sites Wei, Yong-Sheng; Zhang, Mei; Zou, Ruqiang Chemical Reviews, Vol. 120, Issue 21 https://doi.org/10.1021/acs.chemrev.9b00757	journal	May 2020
Confining isolated atoms and clusters in crystalline porous materials for catalysis Liu, Lichen; Corma, Avelino Nature Reviews Materials, Vol. 6, Issue 3 https://doi.org/10.1038/s41578-020-00250-3	journal	October 2020
Node-Accessible Zirconium MOFs Lu, Zhiyong; Liu, Jian; Zhang, Xuan Journal of the American Chemical Society, Vol. 142, Issue 50 https://doi.org/10.1021/jacs.0c09782	journal	December 2020
Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol Zhu, Yifeng; Zheng, Jian; Ye, Jingyun Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-19438-w	journal	November 2020
Energy Levels and Thermodynamic Functions for Molecules with Internal Rotation I. Rigid Frame with Attached Tops Pitzer, Kenneth S.; Gwinn, William D. The Journal of Chemical Physics, Vol. 10, Issue 7 https://doi.org/10.1063/1.1723744	journal	July 1942
A simple approximation for the vibrational partition function of a hindered internal rotation Truhlar, Donald G. Journal of Computational Chemistry, Vol. 12, Issue 2 https://doi.org/10.1002/jcc.540120217	journal	March 1991
The hindered rotor density-of-states interpolation function McClurg, Richard B.; Flagan, Richard C.; Goddard III, William A. The Journal of Chemical Physics, Vol. 106, Issue 16 https://doi.org/10.1063/1.473664	journal	April 1997
Erratum: “The hindered rotor density of states interpolation function” [J. Chem. Phys. 106, 6675 (1997)] McClurg, Richard B. The Journal of Chemical Physics, Vol. 111, Issue 15 https://doi.org/10.1063/1.480022	journal	October 1999
Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation Zheng, Jingjing; Yu, Tao; Papajak, Ewa Physical Chemistry Chemical Physics, Vol. 13, Issue 23 https://doi.org/10.1039/c0cp02644a	journal	January 2011
Statistical thermodynamics of bond torsional modes: Tests of separable, almost-separable, and improved Pitzer–Gwinn approximations Ellingson, Benjamin A.; Lynch, Vanessa Audette; Mielke, Steven L. The Journal of Chemical Physics, Vol. 125, Issue 8 https://doi.org/10.1063/1.2219441	journal	August 2006
Adsorbate Entropies with Complete Potential Energy Sampling in Microkinetic Modeling Jørgensen, Mikkel; Grönbeck, Henrik The Journal of Physical Chemistry C, Vol. 121, Issue 13 https://doi.org/10.1021/acs.jpcc.6b11487	journal	March 2017
The Absolute Rate of Reactions in Condensed Phases Wynne‐Jones, W. F. K.; Eyring, Henry The Journal of Chemical Physics, Vol. 3, Issue 8 https://doi.org/10.1063/1.1749713	journal	August 1935
How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations Garcia-Viloca, M. Science, Vol. 303, Issue 5655 https://doi.org/10.1126/science.1088172	journal	January 2004
The isotope and temperature dependence of self-diffusion for hydrogen, deuterium, and tritium on Cu(100) in the 100–1000 K range Valone, Steven M.; Voter, Arthur F.; Doll, Jimmie D. Surface Science, Vol. 155, Issue 2-3 https://doi.org/10.1016/0039-6028(85)90022-6	journal	June 1985
Diffusion of hydrogen, deuterium, and tritium on the (100) plane of copper: Reaction-path formulation, variational transition state theory, and tunneling calculations Lauderdale, Jack G.; Truhlar, Donald G. Surface Science, Vol. 164, Issue 2-3 https://doi.org/10.1016/0039-6028(85)90766-6	journal	December 1985
CO chemisorption on TiO ₂ (110): Oxygen vacancy site influence on CO adsorption Linsebigler, Amy; Lu, Guangquan; Yates, John T. The Journal of Chemical Physics, Vol. 103, Issue 21 https://doi.org/10.1063/1.470005	journal	December 1995
Statistical Merchanics Applied to Chemical Kinetics. Tolman, Richard C. Journal of the American Chemical Society, Vol. 42, Issue 12 https://doi.org/10.1021/ja01457a008	journal	December 1920
Interpretation of the activation energy Truhlar, Donald G. Journal of Chemical Education, Vol. 55, Issue 5 https://doi.org/10.1021/ed055p309	journal	May 1978

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