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Density Functional Calculation of H(2)O/CO(2)/CH(4) for Oxygen-Containing Functional Groups in Coal Molecules

[Image: see text] To investigate the adsorption mechanism of H(2)O, CO(2), and CH(4) molecules on oxygen-containing functional groups (OFGs) in coal molecules, quantum chemical density functional theory (DFT) simulations were performed to study the partial density of states and Mulliken bond layout...

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Detalles Bibliográficos
Autores principales:	Zhao, Dan, Liu, Xiaoqing
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9134381/ https://www.ncbi.nlm.nih.gov/pubmed/35647441 http://dx.doi.org/10.1021/acsomega.2c01278

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