Combining Computational Modeling with Reaction Kinetics Experiments for Elucidating the In Situ Nature of the Active Site in Catalysis

Bhandari, Saurabh; Rangarajan, Srinivas; Mavrikakis, Manos

doi:10.1021/acs.accounts.0c00340

Title: Combining Computational Modeling with Reaction Kinetics Experiments for Elucidating the In Situ Nature of the Active Site in Catalysis

Journal Article · Tue Sep 01 00:00:00 UTC 2020 · Accounts of Chemical Research

DOI: https://doi.org/10.1021/acs.accounts.0c00340 · OSTI ID:1764613

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Univ. of Wisconsin, Madison, WI (United States); University of Wisconsin—Madison Department of Chemical and Biological Engineering
Univ. of Wisconsin, Madison, WI (United States); Lehigh Univ., Bethlehem, PA (United States)
Univ. of Wisconsin, Madison, WI (United States)

Microkinetic modeling based on density functional theory (DFT) derived energetics is important for addressing fundamental questions in catalysis. The quantitative fidelity of microkinetic models (MKMs), however, is often insufficient to conclusively infer the mechanistic details of a specific catalytic system. Here, this can be attributed to a number of factors such as an incorrect model of the active site for which DFT calculations are performed, deficiencies in the hypothesized reaction mechanism, inadequate consideration of the surface environment under reaction conditions, and intrinsic errors in the DFT exchange-correlation functional. Despite these limitations, we aim at developing a rigorous understanding of the reaction mechanism and of the nature of the active site for heterogeneous catalytic chemistries under reaction conditions. By achieving parity between experimental and modeling outcomes through robust parameter estimation and by ensuring coverage-consistency between DFT calculations and MKM predictions, it is possible to systematically refine the mechanistic model and, thereby, our understanding of the catalytic active site in situ.

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Research Organization:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; FG02-05ER15731

OSTI ID:: 1764613

Journal Information:: Accounts of Chemical Research, Journal Name: Accounts of Chemical Research Journal Issue: 9 Vol. 53; ISSN 0001-4842

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Combining Computational Modeling with Reaction Kinetics Experiments for Elucidating the In Situ Nature of the Active Site in Catalysis

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