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...
| Egile Nagusiak: | , , , |
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| Formatua: | Artikulua |
| Hizkuntza: | English |
| Argitaratua: |
Nature Portfolio
2024-03-01
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| Saila: | npj Computational Materials |
| Sarrera elektronikoa: | https://doi.org/10.1038/s41524-024-01242-5 |