An approach to calculate the free energy changes of surface reactions using free energy decomposition on ab initio brute-force molecular dynamics trajectories
Author:
Affiliation:
1. School of Chemistry and Chemical Engineering
2. Queen's University Belfast
3. Belfast BT9 5AG
4. UK
Abstract
To understand the mechanisms and kinetics of catalytic reactions in heterogeneous catalysis, ab initio molecular dynamics is one of the powerful methods used to explore the free energy surface (FES) of surface elementary steps.
Funder
Engineering and Physical Sciences Research Council
China Scholarship Council
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP03852K
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