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

Tao Liang, Yu Ting Cheng, Xiaowa Nie, Wenjia Luo, Aravind Asthagiri, Michael J. Janik, Evan Andrews, John Flake, Susan B. Sinnott

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)84-87
Number of pages4
JournalCatalysis Communications
StatePublished - Jul 5 2014

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Process Chemistry and Technology

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