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Research on the Effect of Carbon Defects on the Hydrophilicity of Coal Pyrite Surface from the Insight of Quantum Chemistry
To investigate the effect of carbon defects on the hydrophilicity of the whole surface of the coal pyrite, the adsorption of the single H(2)O molecule at different sites of the coal pyrite surface was studied with the DFT calculation. It was found that, like the ideal pyrite, the single H(2)O molecu...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6632042/ https://www.ncbi.nlm.nih.gov/pubmed/31248219 http://dx.doi.org/10.3390/molecules24122285 |