Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(10 1¯ 0) using charge optimized many body potentials

•Atomic-scale simulations of CO2 reduction.•Mechanisms and energies on different surfaces examined.•Cu surfaces, ZnO surfaces, and Cu/ZnO considered.

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 1¯ 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.

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