Water adsorption on Pd {100} from first principles
文献类型:期刊论文
作者 | J. B. Li ; S. L. Zhu ; Y. Li ; F. H. Wang |
刊名 | Physical Review B
![]() |
出版日期 | 2007 |
卷号 | 76期号:23 |
关键词 | generalized gradient approximation thermal-desorption surface-structures low-temperatures pd(111) hydrogen palladium oxygen spectroscopy molecules |
ISSN号 | 1098-0121 |
中文摘要 | The adsorption of isolated H(2)O on Pd {100} has been investigated by density functional theory calculations. We have presented a detailed picture for the adsorption of water monomer on various high-symmetry sites of the surface. We have demonstrated that other d orbitals are responsible for the water adsorptions, in addition to the well-recognized role of d(z)(2) orbital. Furthermore, Pd 5 s state was found to play an essential role in water adsorptions including the favored on-top case. Our findings augment existing knowledge of the electronic nature of water-metal interactions. |
原文出处 | |
公开日期 | 2012-04-13 |
源URL | [http://ir.imr.ac.cn/handle/321006/33635] ![]() |
专题 | 金属研究所_中国科学院金属研究所 |
推荐引用方式 GB/T 7714 | J. B. Li,S. L. Zhu,Y. Li,et al. Water adsorption on Pd {100} from first principles[J]. Physical Review B,2007,76(23). |
APA | J. B. Li,S. L. Zhu,Y. Li,&F. H. Wang.(2007).Water adsorption on Pd {100} from first principles.Physical Review B,76(23). |
MLA | J. B. Li,et al."Water adsorption on Pd {100} from first principles".Physical Review B 76.23(2007). |
入库方式: OAI收割
来源:金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。