QUANTUM CHEMICAL STUDY ON COAL SURFACEINTERACTING WITH CH<sub>4</sub> AND H<sub>2</sub>O

JIANG Wen-ping, CUI Yong-jun, ZHONG Ling-wen, LI Jian-wu, ZHANG Qun

doi:10.11764/j.issn.1672-1926.2007.04.576

Natural Gas Geoscience >

2007 , Vol. 18 >Issue 4: 576 - 579

DOI: https://doi.org/10.11764/j.issn.1672-1926.2007.04.576

QUANTUM CHEMICAL STUDY ON COAL SURFACEINTERACTING WITH CH₄ AND H₂O

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(1.Xi'an Branch, CCRI, Xi'an 710054, China；2.Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080, China)

Online published: 2007-08-10

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Abstract

The interactions of coal surface with CH\-4 or H\-2O have been studied by the abinitio quantum chemistry MP2 method. The steady mode of H\-2O and CH\-4 on coal surface is found. The adsorption potential energy of H\-2O is much larger than that of CH\-4, which indicates that H\-2O is more easily adsorbed on coal surface. The mechanism of water affecting the methane adsorption capacity is interpreted from the microscopic angle.

Key words： Abinitio method; Coal; Methane; Adsorption.

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JIANG Wen-ping, CUI Yong-jun, ZHONG Ling-wen, LI Jian-wu, ZHANG Qun . QUANTUM CHEMICAL STUDY ON COAL SURFACEINTERACTING WITH CH₄ AND H₂O[J]. Natural Gas Geoscience, 2007 , 18(4) : 576 -579 . DOI: 10.11764/j.issn.1672-1926.2007.04.576

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