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Density Functional Theory Study of Water Molecule Adsorption on the α-Quartz (001) Surface with and without the Presence of Na(+), Mg(2+), and Ca(2+)
[Image: see text] Adsorption of the single water molecule on the α-quartz (001) surface with and without the presence of Na(+), Mg(2+) and Ca(2+) was analyzed utilizing the density functional theory method. Our results demonstrate that the optimal adsorption configuration of the single water molecul...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6682150/ https://www.ncbi.nlm.nih.gov/pubmed/31460393 http://dx.doi.org/10.1021/acsomega.9b01570 |