Accurate descriptions of molecule-surface interactions for understanding CO2 capture by MgO-based sorbents in wet conditions
MgO shows promise as a CO2 sorbent material for the intermediate temperature range. Here, a hybrid computation scheme, xDH:GGA that combines the XYG3-type of doubly hybrid (xDH) and the generalized gradient approximation (GGA) functionals, is applied. It aims to provide an accurate description of mo...
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| Principais autores: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Elsevier
2023-12-01
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| coleção: | Carbon Capture Science & Technology |
| Assuntos: | |
| Acesso em linha: | http://www.sciencedirect.com/science/article/pii/S2772656823000520 |
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