摘要
采用广义梯度近似密度泛函理论方法(GGA/PW91)结合周期平板模型,对甲烷在Pt(110)面上的吸附构型和电子结构进行了详细研究,结果表明,甲烷在Pt(110)面24种吸附方式中,其最佳吸附方式为空位H2,相应的吸附能Eads最大,为22.93k J/mol,该吸附过程属于放热反应,且为物理吸附。通过Mulliken电荷布居的分析可知吸附前后电子转移情况:电子从被吸附物Pt22原子的6s、6p轨道以及Pt28、Pt12原子的6p轨道主要转移给H4的1s轨道,且吸附物中C的2s、2p轨道上的电子也大部分到H4的1s轨道上。
In this paper, on the basis of first--principle calculations and period slab models, the behavior of methane adsorption on Pt（110） surface at different sites is investigated. We found that hollow-H2 was most stable structure in 24 kinds of geometries for CH4 adsorption on Pt（110） surface, which was also physical adsorption. By the mulliken population charges, the band structures and the density of states calculations for methane adsorption on Pt（ll0） were carried out. The results showed that： After adsorbing electrons from 6s, 6p orbitals in Pt22, 6p orbitals in Pt28 or Pt12, and 2s, 2p orbitals in C were mainly transferred to ls orbitals in H4 relative to before adsorption.
出处
《内蒙古石油化工》
CAS
2015年第7期6-8,共3页
Inner Mongolia Petrochemical Industry
