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CO在Rh(111)表面top、fcc、hcp、bridge四个吸附位和Rh-Pd(111)表面Rh-top、Pd-top、Rh Rh-bridge、Rh Pd-bridge、Pd Pd-bridge、Rh2Pdhcp、Rh Pd2-hcp、Rh2Pd-fcc、Rh Pd2-fcc九个吸附位的13种吸附模型进行了构型优化、能量计算,得到了CO较有利的吸附位;并对最佳吸附位进行总态密度分析.结果表明:CO在Rh(111)和Rh-Pd(111)表面的最稳定吸附位分别为Rh-hcp和Rh-top位,其吸附能的大小顺序为Ph(111)>Rh-Pt(111);CO与金属表面成键,属于化学吸附.
The density functional theory （DFT） and periodic slab model have been used to investigate CO adsorption on Rh（111） and Rh-Pd（111） surfaces. The adsorption energies, equilibrium geometries of CO on four possible sites （top,fcc,hcp,and bridge） on Rh（111） surface and on nine possible sites [Rh-top、Pd-top、RhRh-bridge、RhPd-bridge、PdPd-bridge、Rh2Pd-hcp、RhPd2-hcp、Rh2Pd-fcc、RhPd2-fcc] on Rh-Pd（111） surface have been predicted and compared. The relatively favorable adsorption sites have been found . Density of states analysis of the most stable sites have been discussed. The results reveal that the most stable sites for CO adsorption on Rh（111） and Rh-Pd（111） surfaces are Rh-hcp and Rh-top, respectively; the order of the adsorption energy on the most stable sites is Ph（111）〉Rh-Pd（111）. The calculated results show that there are chemical bonds between CO and Rh（111）, Rh-Pd（111） surface, respectively.
出处
《原子与分子物理学报》
北大核心
2017年第2期371-376,共6页
Journal of Atomic and Molecular Physics
基金
重庆市教委科学技术资助项目(KJ1601215
KJ15012002)
重庆市涪陵区科技计划资助项目(FLKJ2015ABA1042)
重庆市无机特种功能材料重点实验室资助项目(KFKT201506)
关键词
CO
Rh(111)表面
金属掺杂
态密度
密度泛函理论
Carbon monoxide
Rh （ 111 ） surface
Metal doped
Density of states
Density functional theory
