【摘要】 采用密度泛函理论与周期性平板模型相结合的方法,对单原子催化剂Ir在MoS₂表面的fcc、hcp两个吸附位和NH₃在单原子催化剂Ir₁/MoS₂上的四个吸附位的6种吸附模型进行了构型优化和能量计算,得到了Ir原子最稳定的吸附位以及NH₃的优势吸附位;并对最佳吸附位进行了电荷密度差和态密度分析.结果表明:Ir₁/MoS₂体系最稳定的是Ir原子在MoS₂的三重空位（hcp）;NH₃的优势吸附构型为倾斜结构（atop）,NH₃与体系表面成键,属于化学吸附;NH₃与体系Ir₁/MoS₂的吸附成键主要是通过3a₁轨道与Ir原子的5S、5d_yz轨道相互杂化产生的.更多还原

【Abstract】 The density functional theory（DFT） combined with periodic plate model was used to optimize the configuration and calculate the energy of six adsorption models of two adsorption sites（fee and hcp） of Ir on MoS₂ and four adsorption sites of NH₃ on Ir₁/MoS₂.The best adsorption sites were analyzed by charge density difference and density of states.The results show that:the most stable of Ir₁/MOS₂ system is the triple vacancy（hcp） of Ir atom in MOS₂;the dominant adsorption configuration of NH₃ is atop,NH₃ is bound to the surface of the system,which belongs to chemical adsorption;The adsorption bonding between NH₃ and Ir,/MoS₂ is mainly due to the hybridization between3 a1 orbital and 5 s、dyz orbital of Ir atom.更多还原