A Method for Obtaining Liquid–Solid Adsorption Rates from Molecular Dynamics Simulations: Applied to Methanol on Pt(111) in H2O
Author:
Affiliation:
1. Department of Chemical and Biomolecular Engineering, Clemson University, Clemson, South Carolina 29634-0909, United States
2. Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States
Funder
Basic Energy Sciences
National Science Foundation
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b01249
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4. Mechanistic Role of Water on the Rate and Selectivity of Fischer-Tropsch Synthesis on Ruthenium Catalysts
5. Insights into how the aqueous environment influences the kinetics and mechanisms of heterogeneously-catalyzed COH* and CH3OH* dehydrogenation reactions on Pt(111)
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