NO在Pd(111)表面吸附与解离的密度泛函理论研究  

The Density Functional Theory Study on the Adsorption and Dissociation of NO on Pd(111)Surface

作　　者：霍炜 Huo Wei(Department of Physics,School of Science,Tibet University,Lhasa,Tibet 850000)

机构地区：[1]西藏大学理学院,西藏拉萨850000

出　　处：《造纸装备及材料》2021年第5期49-52,共4页Papermaking Equipment & Materials

基　　金：2019年大学生创新创业项目“Pd(111)不同吸附位上的解离”(2019XCX008)。

摘　　要：文章基于密度泛函理论方法研究了NO在Pd(111)表面的吸附和解离。计算结果表明,NO以N端向下在fcc位吸附为最稳定的吸附方式,其次是hcp位和top位;bader电荷和电荷密度差分的分析表明,NO与Pd(111)表面之间存在明显的电荷转移现象;态密度的分析进一步表明了两者之间存在着明显的化学相互作用;过渡态搜索计算了NO在Pd(111)表面的解离势垒为2.45eV,表明NO容易毒化Pd金属表面;最后fcc上位吸附的NO在表面的两条解离路径都表明了NO在Pd(111)表面是极难解离的。Based on density functional theory,the adsorption and dissociation of NO on Pd(111)surface were studied.The results show that the most stable adsorption mode of NO was at fcc site with N-terminal downward,followed by hcp site and top site;Bader charge and charge density difference analysis show that there was obvious charge transfer between NO and Pd(111)surface;the analysis of density of states further indicates that there was obvious chemical interaction between them;the dissociation barrier of NO on Pd(111)surface is 2.45ev,which indicates that NO is easy to poison Pd metal surface.Finally,the two dissociation pathways of NO adsorbed on fcc site indicate that NO is very difficult to dissociate on Pd(111)surface.

关 键 词：密度泛函理论 Pd(111)表面 NO分子 解离吸附 

分 类 号：O485[理学—固体物理]