Citation: LIU Xiao-Qiang, TIAN Zhi-Yue, CHU Wei, XUE Ying. CH₄, CO₂ and H₂OAdsorption on Nonmetallic Atom-Decorated Graphene Surfaces[J]. Acta Physico-Chimica Sinica, ;2014, 30(2): 251-256. doi: 10.3866/PKU.WHXB201312243 shu

CH₄, CO₂ and H₂OAdsorption on Nonmetallic Atom-Decorated Graphene Surfaces

1.
1 Key Laboratory of Green Chemistry and Technology of the Ministry of Education, College of Chemistry, Sichuan University, Chengdu 610064, P. R. China;
2 College of Chemical Engineering, Sichuan University, Chengdu 610065, P. R. China

Received Date: 4 November 2013
Available Online: 24 December 2013
Fund Project: 国家重点基础研究发展规划项目(973)(2011CB201202) (973)(2011CB201202)国家自然科学基金(21173151)资助 (21173151)

As an unconventional gas, coalbed methane (CBM) is a desirable alternative energy source to conventional fossil fuels such as coal, oil, and natural gas. In this work, non-metallic atom X (X=H, O, N, S, P, Si, F, or Cl)- decorated Gr (graphene) (X-Gr) was used to represent the surface models of coal with structural heterogeneity. Using density functional theory, the adsorption of the CBM component Y (Y=CH₄, CO₂, H₂O) on X-Gr was systematically investigated. The results indicate that CH₄, CO₂, and H₂O are weakly bound to X-Gr, and the interactions between the adsorbate and the surface can be described as physisorption, which was identified through the density of states and electronic density difference analysis. Furthermore, CH₄ has very large adsorption energies to H- and Cl-decorated graphene. The dopants X, such as N, O, F, and Cl, are very od adsorbents for CO₂ and the influence of the dopants N and Cl cannot be ignored for the adsorption of H₂O. In general, the adsorption energies of H₂O on X-Gr are larger than those of CO₂, while CH₄ has the lowest adsorption energies, namely, the order of adsorption is H₂O> CO₂>CH₄. Consequently, the injection of H₂O or CO₂ into methane-rich coal seams strongly enhances the CBM recovery efficiency via competitive adsorption with CH₄ on the coal surface. The results provide a molecular-level insight into the interactions between CBM and X-Gr, and might offer useful information for recovery and purification of coalbed methane.
- Density functional theory,
- Coalbed methane,
- Nonmetallic atom-doped graphene,
- Adsorption
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沈阳化工大学材料科学与工程学院沈阳 110142

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CH₄, CO₂ and H₂OAdsorption on Nonmetallic Atom-Decorated Graphene Surfaces