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Acta Phys. -Chim. Sin.  2012, Vol. 28 Issue (05): 1101-1106    DOI: 10.3866/PKU.WHXB201203054
THEORETICAL AND COMPUTATIONAL CHEMISTRY     
A DFT Study of Methane Adsorption on Nitrogen-Containing Organic Heterocycles
JIANG Qian1, CHU Wei1, SUN Wen-Jing1, LIU Feng-Si1, XUE Ying2
1. Department of Chemical Engineering, Sichuan University, Chengdu 610065, P. R. China;
2. Department of Chemistry, Sichuan University, Chengdu 610064, P. R. China
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Abstract  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.

Key wordsMethane      Adsorption      Nitrogen-containing compound      Density functional theory simulation method     
Received: 05 January 2012      Published: 05 March 2012
MSC2000:  O641  
Fund:  

The project was supported by the National Key Basic Research Program of China (973) (2011CB201202).

Corresponding Authors: CHU Wei, SUN Wen-Jing     E-mail: chuwei1965@scu.edu.cn; sunwenjing_a@163.com
Cite this article:

JIANG Qian, CHU Wei, SUN Wen-Jing, LIU Feng-Si, XUE Ying. A DFT Study of Methane Adsorption on Nitrogen-Containing Organic Heterocycles. Acta Phys. -Chim. Sin., 2012, 28(05): 1101-1106.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB201203054     OR     http://www.whxb.pku.edu.cn/Y2012/V28/I05/1101

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