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Adsorption of CH4 on nitrogen- and boron-containing carbon models of coal predicted by density-functional theory

机译：密度泛函理论预测CH4在煤含氮和硼碳模型上的吸附

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摘要

Graphene doped by nitrogen (N) and/or boron (B) is used to represent the surface models of coal with the structural heterogeneity. Through the density functional theory (DFT) calculations, the interactions between coalbed methane (CBM) and coal surfaces have been investigated. Several adsorption sites and orientations of methane (CH_4) on graphenes were systematically considered. Our calculations predicted adsorption energies of CH4 on graphenes of up to -0.179eV, with the strongest binding mode in which three hydrogen atoms of CH_4 direct to graphene surface, observed for N-doped graphene, compared to the perfect (-0.154eV), B-doped (-0.150eV), and NB-doped graphenes (-0.170eV). Doping N in graphene increases the adsorption energies of CH_4, but slightly reduced binding is found when graphene is doped by B. Our results indicate that all of graphenes act as the role of a weak electron acceptor with respect to CH_4. The interactions between CH_4 and graphenes are the physical adsorption and slightly depend upon the adsorption sites on graphenes and the orientations of methane as well as the electronegativity of dopant atoms in graphene.
机译：氮（N）和/或硼（B）掺杂的石墨烯用来表示具有结构异质性的煤的表面模型。通过密度泛函理论（DFT）计算，研究了煤层气（CBM）与煤层之间的相互作用。系统地考虑了甲烷（CH_4）在石墨烯上的几个吸附位和取向。我们的计算预测，对于N掺杂的石墨烯，观察到CH4在最高达-0.179eV的石墨烯上的吸附能，并且结合模式最强（-0.154eV），其中最强的结合模式是CH_4的三个氢原子直接到达石墨烯表面， B掺杂（-0.150eV）和NB掺杂石墨烯（-0.170eV）。在石墨烯中掺杂N会增加CH_4的吸附能，但是当石墨烯被B掺杂时，结合力会稍微降低。我们的结果表明，相对于CH_4，所有石墨烯均充当弱电子受体的角色。 CH_4与石墨烯之间的相互作用是物理吸附，并在一定程度上取决于石墨烯上的吸附位和甲烷的取向以及石墨烯中掺杂原子的电负性。

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  • 来源
    《Applied Surface Science》 |2013年第ptab期|190-197|共8页
  • 作者

    Xiao-Qiang Liu; Ying Xue; Zhi-Yue Tian; Jing-Jing Mo; Nian-Xiang Qiu; Wei Chu; He-Ping Xie;

  • 作者单位

    College of Chemistry, Key Lab of Green Chemistry and Technology in Ministry of Education, Sichuan University, Chengdu 610064, PR China;

    College of Chemistry, Key Lab of Green Chemistry and Technology in Ministry of Education, Sichuan University, Chengdu 610064, PR China;

    College of Chemistry, Key Lab of Green Chemistry and Technology in Ministry of Education, Sichuan University, Chengdu 610064, PR China;

    College of Chemistry, Key Lab of Green Chemistry and Technology in Ministry of Education, Sichuan University, Chengdu 610064, PR China;

    College of Chemistry, Key Lab of Green Chemistry and Technology in Ministry of Education, Sichuan University, Chengdu 610064, PR China;

    Department of Chemical Engineering, Sichuan University, Chengdu 610065, PR China;

    Key Laboratory of Energy Engineering Safety and Mechanics on Disasters, The Ministry of Education, Sichuan University, Chengdu 610065, PR China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Nitrogen-/Boron-containing graphenes; Coal models; CH_4; Adsorption; DFT;

    机译：含氮/硼的石墨烯;煤炭模型CH_4;吸附;DFT;

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