Hydrogen adsorption on an open metal surface:: H2/Pd(210) -: art. no. 075420

被引:80
作者
Lischka, M [1 ]
Gross, A [1 ]
机构
[1] Tech Univ Munich, Phys Dept T30, D-85747 Garching, Germany
来源
PHYSICAL REVIEW B | 2002年 / 65卷 / 07期
关键词
D O I
10.1103/PhysRevB.65.075420
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present self-consistent density-functional calculations of the adsorption of atomic and molecular hydrogen on the (210) surface of palladium using a plane-wave basis set with optimized ultrasoft pseudopotentials. The layer relaxations of the (210) surface and the preferred adsorption sites for atomic hydrogen adsorption are determined. Furthermore, we show that on the rather open Pd(210) surface a molecular H-2 adsorption state becomes stabilized by the presence of atomic hydrogen on the surface, This provides a consistent explanation of recent experiments. An analysis of the bonding situation in terms of the local density of states is also presented.
引用
收藏
页码:1 / 8
页数:8
相关论文
共 43 条
[1]   CO oxidation on Pt(111): An ab initio density functional theory study [J].
Alavi, A ;
Hu, PJ ;
Deutsch, T ;
Silvestrelli, PL ;
Hutter, J .
PHYSICAL REVIEW LETTERS, 1998, 80 (16) :3650-3653
[2]   OBSERVATION OF ROTATIONAL TRANSITIONS FOR H-2, D2, AND HD ADSORBED ON CU(100) [J].
ANDERSSON, S ;
HARRIS, J .
PHYSICAL REVIEW LETTERS, 1982, 48 (08) :545-548
[3]   OBSERVATION OF ROTATIONAL EXCITATIONS OF H-2 ADSORBED ON AG SURFACES [J].
AVOURIS, P ;
SCHMEISSER, D ;
DEMUTH, JE .
PHYSICAL REVIEW LETTERS, 1982, 48 (03) :199-202
[4]   H2 adsorbed in a two-dimensional quantum rotor state on a stepped copper surface [J].
Bengtsson, L ;
Svensson, K ;
Hassel, M ;
Bellman, J ;
Persson, M ;
Andersson, S .
PHYSICAL REVIEW B, 2000, 61 (24) :16921-16932
[5]   INTERACTION OF HYDROGEN WITH SOLID-SURFACES [J].
CHRISTMANN, K .
SURFACE SCIENCE REPORTS, 1988, 9 (1-3) :1-163
[6]   The dissociation of diatomic molecules at surfaces [J].
Darling, GR ;
Holloway, S .
REPORTS ON PROGRESS IN PHYSICS, 1995, 58 (12) :1595-1672
[7]   Hydrogen adsorption on palladium, a comparative theoretical study of different surfaces [J].
Dong, W ;
Ledentu, V ;
Sautet, P ;
Eichler, A ;
Hafner, J .
SURFACE SCIENCE, 1998, 411 (1-2) :123-136
[8]   Ab-initio calculations of the 6D potential energy surfaces for the dissociative adsorption of H2 on the (100) surfaces of Rh, Pd and Ag [J].
Eichler, A ;
Kresse, G ;
Hafner, J .
SURFACE SCIENCE, 1998, 397 (1-3) :116-136
[9]   Structural and electronic properties of rhodium surfaces: An ab initio approach [J].
Eichler, A ;
Hafner, J ;
Furthmuller, J ;
Kresse, G .
SURFACE SCIENCE, 1996, 346 (1-3) :300-321
[10]   Ab initio quantum and molecular dynamics of the dissociative adsorption of hydrogen on Pd(100) [J].
Gross, A ;
Scheffler, M .
PHYSICAL REVIEW B, 1998, 57 (04) :2493-2506