Dual activation and C-C coupling on single atom catalyst for CO2 photoreduction
Abstract An excellent single-atomic photocatalyst, Ti@C4N3, is theoretically found to effectively convert CO2 to C2H6 by density functional theory (DFT) calculations and non-adiabatic molecular dynamics (NAMD) simulations. The Ti@C4N3 photocatalyst has remarkable stability both thermally, chemically...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-12-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-023-01177-3 |