Constant inner potential DFT for modelling electrochemical systems under constant potential and bias
Abstract Electrochemical systems play a decisive role in, e.g. clean energy conversion but understanding their complex chemistry remains an outstanding challenge. Constant potential and grand canonical ensemble (GCE) simulations are indispensable for unraveling the properties of electrochemical proc...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-01-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-023-01184-4 |