Citation: JIANG Qian, CHU Wei, SUN Wen-Jing, LIU Feng-Si, XUE Ying. A DFT Study of Methane Adsorption on Nitrogen-Containing Organic Heterocycles[J]. Acta Physico-Chimica Sinica, ;2012, 28(05): 1101-1106. doi: 10.3866/PKU.WHXB201203054 shu

A DFT Study of Methane Adsorption on Nitrogen-Containing Organic Heterocycles

JIANG Qian ¹ ,
CHU Wei ^1, ,
SUN Wen-Jing ^1, ,
LIU Feng-Si ¹ ,
XUE Ying ²

1.
1. Department of Chemical Engineering, Sichuan University, Chengdu 610065, P. R. China;
2. Department of Chemistry, Sichuan University, Chengdu 610064, P. R. China

Received Date: 5 January 2012
Available Online: 5 March 2012
Fund Project: 国家重点基础研究发展规划项目(973) (2011CB201202)资助 (973) (2011CB201202)

In coal, nitrogen exists in a variety of forms. We presented 11 compounds of different hybridization forms and nitrogen contents. Density functional theory (DFT) simulation method was employed to study the adsorption behaviors of methane on these nitrogen-containing organic compounds. The interactions were studied and characterized by their adsorption energies, Mulliken charges and electrostatic potential surfaces. The adsorption energies varied from 3.81 to 6.82 kJ·mol^-1, attributable to the weak hydrogen-bonding and electrostatic interactions. The results revealed that the adsorption energy of sp²-N with methane was higher than that of sp³-N and that higher nitrogen contents provided more positive sites for methane adsorption.
- Methane,
- Adsorption,
- Nitrogen-containing compound,
- Density functional theory simulation method
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