Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (05): 1101-1106.doi: 10.3866/PKU.WHXB201203054

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

JIANG Qian1, CHU Wei1, SUN Wen-Jing1, LIU Feng-Si1, XUE Ying2   

  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:2012-01-05 Revised:2012-03-02 Published:2012-04-26
  • Contact: CHU Wei, SUN Wen-Jing E-mail:chuwei1965@scu.edu.cn; sunwenjing_a@163.com
  • Supported by:

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

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 words: Methane, Adsorption, Nitrogen-containing compound, Density functional theory simulation method

MSC2000: 

  • O641