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...

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Detalles Bibliográficos
Autores principales: Tian, Liyong, Yang, Xiuyu, Wang, Shuai, Yu, Ning
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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

Internet

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

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