Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations

Collinge, Greg; Yuk, Simuck F.; Nguyen, Manh-Thuong; Lee, Mal-Soon; Glezakou, Vassiliki-Alexandra; Rousseau, Roger

doi:10.1021/acscatal.0c01501

Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations

Journal Article · Thu Jul 16 00:00:00 EDT 2020 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.0c01501· OSTI ID:1677644

^[1]; ^[1]; Nguyen, Manh-Thuong ^[1]; ^[1]; ^[1]; ^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

In this paper, we present a perspective on the computational determination of entropy and its effects and consequences on heterogeneous catalysis. Special attention is paid to the role of anharmonicity and the deviations from the standard harmonic oscillator approximations which can fail to provide a reliable assessment of entropy. To address these challenges, advanced methodologies are needed that can explicitly account for these thermodynamic drivers through the appropriate statistical sampling of reactive free energy surfaces. We discuss where anharmonicity should be expected, where it has been observed from a theoretical perspective, and the methods currently employed to address it. We concentrate on three types of systems where we have observed major, nonnegligible anharmonic effects: (1) supported nanoparticles, where the migration of metal atoms, complexes, and entire clusters exhibit anharmonic behavior in their dynamic motion; (2) porous solids where confinement effects distort potential energy surfaces and hinder molecular motions resulting in large entropic terms; and (3) solid/liquid interfaces, where interactions between solvent molecules and adsorbed species can result in large solvent organization free energy and unique reactivity.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1677644

Report Number(s):: PNNL-SA--152431

Journal Information:: ACS Catalysis, Journal Name: ACS Catalysis Journal Issue: 16 Vol. 10; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Solvation Effects in the Hydrodeoxygenation of Propanoic Acid over a Model Pd(211) Catalyst Behtash, Sina; Lu, Jianmin; Mamun, Osman The Journal of Physical Chemistry C, Vol. 120, Issue 5 https://doi.org/10.1021/acs.jpcc.5b10419	journal	February 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
Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy, and Adsorption Free Energy of Ethanol in H-ZSM-5 Alexopoulos, Konstantinos; Lee, Mal-Soon; Liu, Yue The Journal of Physical Chemistry C, Vol. 120, Issue 13 https://doi.org/10.1021/acs.jpcc.6b00923	journal	March 2016
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
Role of Carbon Monoxide in Catalyst Reconstruction for CO Hydrogenation: First-Principles Study of the Composition, Structure, and Stability of Cu/Co(101̅2) as a Function of CO Pressure Collinge, Greg; Kruse, Norbert; McEwen, Jean-Sabin The Journal of Physical Chemistry C, Vol. 121, Issue 4 https://doi.org/10.1021/acs.jpcc.6b09527	journal	January 2017
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
Self-Diffusion of Surface Defects at Copper–Water Interfaces Kondati Natarajan, Suresh; Behler, Jörg The Journal of Physical Chemistry C, Vol. 121, Issue 8 https://doi.org/10.1021/acs.jpcc.6b12657	journal	February 2017
SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces Mallikarjun Sharada, Shaama; Bligaard, Thomas; Luntz, Alan C. The Journal of Physical Chemistry C, Vol. 121, Issue 36 https://doi.org/10.1021/acs.jpcc.7b05677	journal	September 2017
Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111) Gu, Geun Ho; Schweitzer, Benjamin; Michel, Carine The Journal of Physical Chemistry C, Vol. 121, Issue 39 https://doi.org/10.1021/acs.jpcc.7b07340	journal	September 2017
Tandem Aromatization of Oxygenated Furans by Framework Zinc In Zeolites. A Computational Study Patet, Ryan E.; Caratzoulas, Stavros; Vlachos, Dionisios G. The Journal of Physical Chemistry C, Vol. 121, Issue 40 https://doi.org/10.1021/acs.jpcc.7b07402	journal	September 2017
Melting of Zeolitic Imidazolate Frameworks with Different Topologies: Insight from First-Principles Molecular Dynamics Gaillac, Romain; Pullumbi, Pluton; Coudert, François-Xavier The Journal of Physical Chemistry C, Vol. 122, Issue 12 https://doi.org/10.1021/acs.jpcc.8b00385	journal	March 2018
Controlled-Potential Simulation of Elementary Electrochemical Reactions: Proton Discharge on Metal Surfaces Kastlunger, Georg; Lindgren, Per; Peterson, Andrew A. The Journal of Physical Chemistry C, Vol. 122, Issue 24 https://doi.org/10.1021/acs.jpcc.8b02465	journal	May 2018
Monte Carlo Potential Energy Sampling for Molecular Entropy in Zeolites Jørgensen, Mikkel; Chen, Lin; Grönbeck, Henrik The Journal of Physical Chemistry C, Vol. 122, Issue 35 https://doi.org/10.1021/acs.jpcc.8b05382	journal	August 2018
Computational Investigation of Aqueous Phase Effects on the Dehydrogenation and Dehydroxylation of Polyols over Pt(111) Saleheen, Mohammad; Zare, Mehdi; Faheem, Muhammad The Journal of Physical Chemistry C, Vol. 123, Issue 31 https://doi.org/10.1021/acs.jpcc.9b04994	journal	July 2019
Evidence of Hydronium Formation in Water–Chabazite Zeolite Using Inelastic Neutron Scattering Experiments and ab Initio Molecular Dynamics Simulations Jiménez-Ruiz, M.; Gahle, D. S.; Lemishko, T. The Journal of Physical Chemistry C, Vol. 124, Issue 9 https://doi.org/10.1021/acs.jpcc.9b11081	journal	February 2020
Machine-Learning-Augmented Chemisorption Model for CO ₂ Electroreduction Catalyst Screening Ma, Xianfeng; Li, Zheng; Achenie, Luke E. K. The Journal of Physical Chemistry Letters, Vol. 6, Issue 18 https://doi.org/10.1021/acs.jpclett.5b01660	journal	August 2015
Carbonate-Promoted Drift of Alkali Cations in Small Pore Zeolites: Ab Initio Molecular Dynamics Study of CO ₂ in NaKA Zeolite Bryukhanov, Ilya A.; Rybakov, Andrey A.; Larin, Alexander V. The Journal of Physical Chemistry Letters, Vol. 10, Issue 9 https://doi.org/10.1021/acs.jpclett.9b00519	journal	April 2019
Role of Water, CO ₂ , and Noninnocent Ligands in the CO ₂ Hydrogenation to Formate by an Ir(III) PNP Pincer Catalyst Evaluated by Static-DFT and ab Initio Molecular Dynamics under Reaction Conditions Praveen, C. S.; Comas-Vives, Aleix; Copéret, Christophe Organometallics, Vol. 36, Issue 24 https://doi.org/10.1021/acs.organomet.7b00761	journal	December 2017
Structuration and Dynamics of Interfacial Liquid Water at Hydrated γ-Alumina Determined by ab Initio Molecular Simulations: Implications for Nanoparticle Stability Réocreux, Romain; Jiang, Tao; Iannuzzi, Marcella ACS Applied Nano Materials, Vol. 1, Issue 1 https://doi.org/10.1021/acsanm.7b00100	journal	December 2017
Reaction Network of Methanol Synthesis over Cu/ZnO Nanocatalysts Martínez-Suárez, Luis; Siemer, Niklas; Frenzel, Johannes ACS Catalysis, Vol. 5, Issue 7 https://doi.org/10.1021/acscatal.5b00442	journal	June 2015
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How Nitrogen-Doped Graphene Quantum Dots Catalyze Electroreduction of CO ₂ to Hydrocarbons and Oxygenates Zou, Xiaolong; Liu, Mingjie; Wu, Jingjie ACS Catalysis, Vol. 7, Issue 9 https://doi.org/10.1021/acscatal.7b01839	journal	August 2017
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Calculations of CO Oxidation over a Au/TiO ₂ Catalyst: A Study of Active Sites, Catalyst Deactivation, and Moisture Effects Duan, Zhiyao; Henkelman, Graeme ACS Catalysis, Vol. 8, Issue 2 https://doi.org/10.1021/acscatal.7b03993	journal	January 2018
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
adsorption
anharmonicity
confinement
energy levels
entropy
free-energy corrections
molecular simulations
molecules
solid-liquid interfaces
supported nanoparticle
zeolites

Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations

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