Accurate descriptions of molecule-surface interactions in electrocatalytic CO2 reduction on the copper surfaces
The most widely used density functional approximations for heterogenous catalysis has limited accuracy. Here, the authors propose a hybrid scheme to accurately describe Cu surface for CO2 electroreduction, facilitating the rational design of catalysts.
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-02-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-023-36695-7 |