吉林大学学报（理学版）2024，Vol.62Issue(1)：165-173,9.DOI:10.13413/j.cnki.jdxblxb.2023219
单层MoS2表面Fe,Ir掺杂对NO吸附与直接解离反应性能提升的理论计算
Theoretical Calculations on Enhancement of NO Adsorption and Direct Dissociation Reaction Performance by Fe and Ir Doping on Single Layer MoS2 Surface
摘要
Abstract
We investigated the adsorption and dissociation behaviors of NO molecules on the surface of TM-MoS2(TM=Fe,Ir)doped systems by using the PW91 method under the generalized gradient approximation in density functional theory in combination with periodic plate model.The results show that,unlike the physical adsorption on the intact MoS2 surface(-0.05 eV),the adsorption energies of NO on the surface of Fe and Ir doped MoS2 are-3.30,-3.17 eV respectively,indicating that the doped surface exhibits more excellent adsorption performance for NO.Differential charge density analysis shows that after adsorption of NO molecules,there is an increase in charge between the N atoms and the doped atoms Fe and Ir,covalent bonds are formed,and the charge around the doped atoms decreases.The calculation results of the density of states show that the adsorption of NO on the surface of doped TM-MoS2(TM=Fe,Ir)is mainly consisted of strong interactions between 2py and 2px of N atoms,and 3dxy,3dyz,3dxz of doped atom Fe as well as 5dxy,5dyz,and 5dxz orbitals of Ir.Comparative analysis of the activation energy of the dissociation reaction,the results show that,compared to the noble metal Ir,the activation energy of NO dissociation on the Fe-MoS2 surface is smaller than that on the Ir-MoS2 surface after doping with inexpensive Fe,and the adsorption energy on the Fe-MoS2 surface is nearly close to the activation energy,with only a difference of 0.08 eV,indicating that there is a mutual competition between the adsorption and dissociation of NO in this system.关键词
Fe,Ir掺杂/单层MoS2/一氧化氮/吸附与解离/密度泛函理论Key words
Fe,Ir doping/single layer MoS2/nitric oxide/adsorption and dissociation/density functional theory(DFT)分类
化学化工引用本文复制引用
肖香珍,胡林峰..单层MoS2表面Fe,Ir掺杂对NO吸附与直接解离反应性能提升的理论计算[J].吉林大学学报（理学版）,2024,62(1):165-173,9.基金项目
河南省科技攻关项目(批准号:212102110148). （批准号:212102110148）
