Gas-Phase Errors Affect DFT-Based Electrocatalysis Models of Oxygen Reduction to Hydrogen Peroxide
Electrochemical production of H2O2 is more benign and affordable than the conventional route, yet its adoption requires the discovery of robust, cost-effective catalysts. DFT-based models lead to conspicuous breakthroughs but had some known limitations, for instance the poor description of molecules...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
John Wiley and Sons Inc
2022
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| Subjects: | |
| Online Access: | View Fulltext in Publisher |