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Density Functional Simulation Study of Surface Wettability of Coal Molecules with Different Degrees of Defects
[Image: see text] To explore the adsorption mechanism of H(2)O molecules on the surfaces of defective coal molecules and perfect bituminous coal molecules, the energy band structure, electronic density of states, electrostatic potential, and front orbitals on the surfaces of three coal molecule mode...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9773808/ https://www.ncbi.nlm.nih.gov/pubmed/36570234 http://dx.doi.org/10.1021/acsomega.2c06146 |