Understanding the mechanism of H atom absorption in the Pd(110) surface

JOURNAL OF ALLOYS AND COMPOUNDS

卷:645

Article; Proceedings Paper

Padama, Allan Abraham B.¹  Kasai, Hideaki^2,3,4 

[1] Univ Philippines Los Banos, Coll Arts & Sci, Inst Math Sci & Phys, Los Banos 4031, Laguna, Philippines

[2] Osaka Univ, Dept Appl Phys, Suita, Osaka 5650871, Japan

[3] Osaka Univ, Ctr Atom & Mol Technol, Suita, Osaka 5650871, Japan

[4] Osaka Univ, Grad Sch Engn, Ctr Continuing Profess Dev, Suita, Osaka 5650871, Japan

关键词: Metal hydrides;    Atomic scale structure;    Surfaces and interfaces;    Electronic properties;   

DOI  :  10.1016/j.jallcom.2014.12.263

来源: Elsevier

【 摘 要 】

The underlying mechanism of H atom absorption in the Pd(110) (1 x 2) missing-row reconstructed surface is investigated by performing density functional theory based calculations. The stronger binding energy of H on ridge than on trough site of the missing-row surface is due to the more pronounced creation of derived bonding state as had been depicted from the electronic structure of the system. Hydrogen absorption takes place with the involvement of other incoming H atoms through an assisted absorption process that is facilitated by the repulsion between the incoming H and the absorbing H. The geometry of the missing-row surface enables the Pd atoms to accommodate the H atoms efficiently leading to H absorption as well as H-2 dissociation. (C) 2015 Elsevier B.V. All rights reserved.

【 授权许可】

Free