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采用密度泛函理论与周期平板模型相结合的方法,对物种CH_x(x=2～4)在Fe(110)表面的top,hcp,SB和LB位的吸附模型进行了结构优化、能量计算,得到了各物种较有利的吸附位;并对最佳吸附位进行密立根电荷和总态密度分析.结果表明:CH_4在Fe(110)表面的最稳定吸附位是SB位,吸附能是-38.14 kJ·mol~(-1),CH_3在Fe(110)表面的最稳定吸附位是top位,吸附能是-171.78 kJ·mol~(-1),而CH_2在Fe(110)表面的最稳定吸附位hcp的吸附能是-342.43 kJ·mol~(-1);CH_3和CH_2两物种与金属表面成键,属于化学吸附.
Adopting the method of density functional theory and periodic slab model, the optimization of the adsorption model of species CH_x (x = 2 ~ 4) on the top, hcp, SB and LB of Fe (110) The more favorable adsorption sites for each species were obtained, and the most suitable adsorption sites were analyzed for the Miele root charge and total population density.The results showed that the most stable adsorption site of CH_4 on the Fe (110) surface was SB and the adsorption energy was -38.14 The most stable adsorption site of CH_3 on the Fe (110) surface is the top position, the adsorption energy is -171.78 kJ · mol -1, while CH_2 is the most stable on the Fe (110) surface The adsorption energy of adsorption site hcp was -342.43 kJ · mol -1. CH_3 and CH_2 formed bonds with the metal surface, which belongs to chemisorption.