Ab initio theory of the nonequilibrium adsorption energy
Abstract While first-principles calculations of electrode-molecule adsorption play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is well-defined only in equilibrium. Herein, a theor...
Gardado en:
| Principais autores: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
Nature Portfolio
2024-03-01
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| Series: | npj Computational Materials |
| Acceso en liña: | https://doi.org/10.1038/s41524-024-01242-5 |
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