Understanding the mechanism of H atom absorption in the Pd(110) surface
Issue Date
10-2015
Abstract
The underlying mechanism of H atom absorption in the Pd(1 1 0) (1 × 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 H2 dissociation.
Source or Periodical Title
Journal of Alloys and Compounds
ISSN
0925-8388
Volume
645
Page
S123-S127
Document Type
Article
Physical Description
tables, graphs
Language
English
Subject
Atomic scale structure, Electronic properties, Metal hydrides, Surfaces and interfaces
Recommended Citation
Padama, A.A.B., Kasai, H. (2015). Understanding the mechanism of H atom absorption in the Pd(110) surface. Journal of Alloys and Compounds, 645, Supplement 1, S123-S127. https://doi.org/10.1016/j.jallcom.2014.12.263.
Identifier
https://doi.org/10.1016/j.jallcom.2014.12.263.
Digital Copy
yes