Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis

Piccini, GiovanniMaria; Lee, Mal-Soon; Yuk, Simuck F.; Zhang, Difan; Collinge, Gregory B.; Kollias, Loukas; Nguyen, Manh-Thuong; Glezakou, Vassiliki-Alexandra; Rousseau, Roger

doi:10.1039/d1cy01329g

Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis

Journal Article · Tue Oct 12 00:00:00 EDT 2021 · Catalysis Science and Technology

DOI:https://doi.org/10.1039/d1cy01329g· OSTI ID:1844181

^[1]; ^[2]; ^[3]; Zhang, Difan ^[2]; ^[2]; ^[2]; Nguyen, Manh-Thuong ^[2]; ^[2]; ^[2]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Università della Svizzera italiana, Ticino (Switzerland)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States); United States Military Academy, West Point, NY (United States)

Ab initio molecular dynamics simulations combined with enhanced sampling techniques are becoming widespread methods to investigate chemical phenomena in catalytic systems. These techniques automatically include finite temperature effects, anharmonicity, and collective dynamics in their robust description of enthalpic and entropic contributions, which can have significant impact on reaction free energy landscapes. This contrasts with standard ab initio static approaches that are based on assessing reaction free energies from various coarse-grained descriptions of the reaction potential energy surface. Enhanced sampling ab initio molecular dynamics opens the way to first principles simulations of systems of increasing complexity like solid/liquid catalytic interfaces. Here, we aim at guiding the reader through the basis of these techniques, summarizing their fundamental theoretical and practical aspects, and reviewing the relevant literature in the field. After a brief introduction to the problem, we will illustrate the advantage of using molecular simulations to include finite temperature effects, examine the most common ab initio techniques currently in use, describe their application to solid state heterogeneous catalysts, and finally critically review the most popular enhanced sampling techniques used in computational catalysis.

View Accepted Manuscript (DOE)

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

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

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1844181

Alternate ID(s):: OSTI ID: 1826811

Report Number(s):: PNNL-SA-164553

Journal Information:: Catalysis Science and Technology, Journal Name: Catalysis Science and Technology Journal Issue: 1 Vol. 12; ISSN 2044-4753

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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