Mean field treatment of heterogeneous steady state kinetics

Nadav Geva; Valerie Vaissier; James Shepherd; Troy Van Voorhis

doi:10.1016/j.cplett.2017.07.011

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Mean field treatment of heterogeneous steady state kinetics

Journal article

Open access

Peer reviewed

Mean field treatment of heterogeneous steady state kinetics

Nadav Geva, Valerie Vaissier, James Shepherd and Troy Van Voorhis

Chemical physics letters, Vol.685(C), pp.185-190

2017

DOI: 10.1016/j.cplett.2017.07.011

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Abstract

We propose a method to quickly compute steady state populations of species undergoing a set of chemical reactions whose rate constants are heterogeneous. Using an average environment in place of an explicit nearest neighbor configuration, we obtain a set of equations describing a single fluctuating active site in the presence of an averaged bath. We apply this Mean Field Steady State (MFSS) method to a model of H 2 production on a disordered surface for which the activation energy for the reaction varies from site to site. The MFSS populations quantitatively reproduce the KMC results across the range of rate parameters considered.

Details

Title: Subtitle: Mean field treatment of heterogeneous steady state kinetics
Creators: Nadav Geva
Valerie Vaissier
James Shepherd
Troy Van Voorhis
Resource Type: Journal article
Publication Details: Chemical physics letters, Vol.685(C), pp.185-190
DOI: 10.1016/j.cplett.2017.07.011
ISSN: 0009-2614
eISSN: 1873-4448
Grant note: DOI: 10.13039/100006151, name: US Department of Energy, Basic Energy Sciences, award: ER46474
Language: English
Date published: 2017
Academic Unit: Chemistry
Record Identifier: 9983985808902771

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