Density functional theory study of CO2 reduction on Cu13, Cu12Zr and Cu12Zn clusters

LI Jie; LI Hui

doi:10.19906/j.cnki.JFCT.2022051

Volume 51 Issue 3

Mar. 2023

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LI Jie, LI Hui. Density functional theory study of CO2 reduction on Cu13, Cu12Zr and Cu12Zn clusters[J]. Journal of Fuel Chemistry and Technology, 2023, 51(3): 314-319. doi: 10.19906/j.cnki.JFCT.2022051

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LI Jie, LI Hui. Density functional theory study of CO₂ reduction on Cu₁₃, Cu₁₂Zr and Cu₁₂Zn clusters[J]. Journal of Fuel Chemistry and Technology, 2023, 51(3): 314-319. doi: 10.19906/j.cnki.JFCT.2022051

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Density functional theory study of CO₂ reduction on Cu₁₃, Cu₁₂Zr and Cu₁₂Zn clusters

doi: 10.19906/j.cnki.JFCT.2022051

LI Jie^,,
LI Hui

School of Material Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China

Received Date: 2022-05-05
Accepted Date: 2022-06-07
Rev Recd Date: 2022-06-07

Available Online: 2022-07-06

Publish Date: 2023-03-15

Abstract

Abstract

In this study, we used density functional theory to study the adsorption and activation capacity of Cu₁₃, Cu₁₂Zn, and Cu₁₂Zr clusters for CO₂ reduction. The calculated results showed that Cu₁₂Zr enhanced the adsorption capacity of reactants and intermediates compared with Cu₁₃ clusters, while Cu₁₂Zn clusters decreased the adsorption capacity of reactants and intermediates. We calculated that the energy barriers for CO₂ reduction to CO on Cu₁₃, Cu₁₂Zr, and Cu₁₂Zn clusters were 0.65, 0.35 and 0.58 eV, respectively, and the energy barriers for CO₂ plus H to generate HCOO were 0.87, 0.77 and 0.49 eV, while the energy barriers of CO₂ hydrogenation to COOH were 1.67, 1.89 and 0.99 eV. The doping of Zn and Zr elements improved the CO₂ catalytic reduction ability of the Cu clusters, which showed that the Cu₁₂Zr clusters were favorable for the dissociation of CO₂ to form CO, and the Cu₁₂Zn clusters were favorable for the hydrogenation of CO₂ to HCOO.
- density functional theory,
- CO₂ reaction,
- copper-based alloy,
- adsorption and activation

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References(19)

References

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