氮掺杂Stone-Wales缺陷石墨烯吸附H_(2)S的密度泛函理论研究

DFT study of adsorption of H_(2)S on N-doped Stone-Wales defected graphene

利用密度泛函理论研究H_(2)S分子在氮掺杂Stone-Wales(SW)缺陷石墨烯上的吸附行为,通过吸附能、差分电荷密度、Bader电荷和电子态密度等分析了H_(2)S分子在SW缺陷石墨烯及氮掺杂SW缺陷石墨烯上的吸附差异。计算结果表明氮原子掺杂可以有效提升H_(2)S分子与石墨烯表面的相互作用,并加强二者之间的电荷转移。其中,氮原子主要作为电子传递的桥梁参与H_(2)S与石墨烯表面之间的电荷转移。H_(2)S分子被选择性吸附在SW缺陷及氮掺杂SW缺陷石墨烯的五元碳环中心处,这说明五元碳环的电荷分布促进H_(2)S分子的吸附行为。

Density functional theory is used to study the adsorption behavior of H_(2)S molecules on nitrogen-doped Stone-Wales(SW)defected graphene.The adsorption differences of H_(2)S molecules on SW defect graphene and nitrogen-doped SW defected graphene were analyzed by adsorption energy,differential charge density,Bader charge and electronic density of states.Computation results showed that doping of N atom can improve the interaction between H_(2)S molecule and graphene sheet effectively,and it can increase the charge transfer between them.The nitrogen atom is mainly used as the bridge for electron transfer between H_(2)S and graphene surface.H_(2)S molecules were adsorbed selectively on the hollow of pentatomic carbon of SW defected graphene and nitrogen doped SW defected graphene,which indicated that the charge distribution of the pentatomic carbon could promote the occurrence of adsorption.