Adsorption of hydrogen atoms on Pd (211), (311) and (511) stepped defective surfaces  

作　　者：侯路斌 邓辉球 胡望宇 

机构地区：[1]Department of Applied Physics Hunan University,Changsha 410082,China [2]Department of Applied PhysicsHunan University,Changsha 410082,China

出　　处：《中国有色金属学会会刊：英文版》2006年第B02期820-823,共4页Transactions of Nonferrous Metals Society of China

基　　金：Project(20403004) supported by the National Nature Science Foundation of China

摘　　要：Using embedded-atom-method potential for Pd and MORSE potential for the interaction between H and Pd atoms, the adsorption properties of H atoms on Pd (211), (311) and (511) stepped defective surfaces were calculated systematically. For Pd (311) surface, it is found that the four-fold hollow sites H4 are the preferable sites for H atoms being adsorbed on these Pd defective surfaces. The sites H4 are the most stable adsorbed sites and the three-fold hollow sites Hf and Hh are metastable ones. The calculated results are in reasonable agreement with the HREELS experiment results. For the (211) and (511) stepped defective surfaces of Pd, our calculation shows that the most stable adsorption sites are H5 and H2 respectively, both of them are four fold hollow sites.Using embedded-atom-method potential for Pd and MORSE potential for the interaction between H and Pd atoms, the adsorption properties of H atoms on Pd （211）, （311） and （511） stepped defective surfaces were calculated systematically. For Pd （311） surface, it is found that the four-fold hollow sites H4 are the preferable sites for H atoms being adsorbed on these Pd defective surfaces. The sites H4 are the most stable adsorbed sites and the three-fold hollow sites Hf and Hh are metastable ones. The calculated results are in reasonable agreement with the HREELS experiment results. For the （211） and （511） stepped defective surfaces of Pd, our calculation shows that the most stable adsorption sites are H5 and H2 respectively, both of them are four fold hollow sites.

关 键 词：钯 嵌入原子法 氢原子 表面吸附 晶体分段缺陷 

分 类 号：TG113[金属学及工艺—物理冶金]