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

Autor:	Wang-yu Hu, Hui-qiu Deng, Lu-bing Hou
Rok vydání:	2006
Předmět:	Crystallography Adsorption Hydrogen Chemistry Computational chemistry Metastability Materials Chemistry Metals and Alloys chemistry.chemical_element Geotechnical Engineering and Engineering Geology Condensed Matter Physics Palladium Morse potential
Zdroj:	Transactions of Nonferrous Metals Society of China. 16:s820-s823
ISSN:	1003-6326
DOI:	10.1016/s1003-6326(06)60307-5
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::2530d339def5f1042c461760678b0588 https://doi.org/10.1016/s1003-6326(06)60307-5 Zobrazit plný text záznamu Full Text from ScienceDirect