Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(101̄0) using charge optimized many body potentials

Authors

Tao Liang, Herbert Wertheim College of Engineering
Yu Ting Cheng, Herbert Wertheim College of Engineering
Xiaowa Nie, College of Engineering
Wenjia Luo, College of Engineering
Aravind Asthagiri, College of Engineering
Michael J. Janik, Penn State College of Engineering
Evan Andrews, Louisiana State University
John Flake, Louisiana State University
Susan B. Sinnott, Herbert Wertheim College of Engineering

Document Type

Article

Publication Date

7-5-2014

Abstract

Density functional theory (DFT) calculations and classical molecular dynamics (MD) simulations with charge optimized many body (COMB) empirical potentials are used to examine the electrocatalytic CO2 reduction behavior of Cu(111) surfaces and Cu in the form of either a monolayer or nanoparticle supported on ZnO(10 1̄ 0). The MD simulations primarily focus on reactions starting from key intermediates as identified by the DFT calculations. The products formed in the simulations agree well with those that are experimentally measured, which suggests these computational methods can both describe and provide improved understanding of the fundamentals associated with the catalytic reduction of CO2. © 2013 Elsevier B.V.

Publication Source (Journal or Book title)

Catalysis Communications

First Page

84

Last Page

87

Recommended Citation

Liang, T., Cheng, Y., Nie, X., Luo, W., Asthagiri, A., Janik, M., Andrews, E., Flake, J., & Sinnott, S. (2014). Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(101̄0) using charge optimized many body potentials. Catalysis Communications, 52, 84-87. https://doi.org/10.1016/j.catcom.2013.11.033