Title

Adsorption And Diffusion Of Hydrogen On Pd(211) And Pd(111): Results From First-Principles Electronic Structure Calculations

Abstract

We have carried out first-principles calculations of H adsorption on Pd(211) using density-functional theory with the generalized gradient approximation in the plane-wave basis to find out that the most preferred is the threefold hollow site on the terrace of Pd(211) with an adsorption energy of 0.52 eV: the hcp and fcc sites being almost energetically equally favorable. For subsurface H adsorption on Pd(211), the octahedral site with an adsorption energy of 0.19 eV is slightly more favorable than the tetrahedral site (0.18 eV). Our calculated activation energy barrier for H to diffuse from the preferred surface site to the subsurface one on Pd(211) is 0.33 eV, as compared with 0.41 eV on Pd(111). Thus, there is an enhancement of the probability of finding subsurface hydrogen in Pd(211). Additionally, we find the diffusion barriers for H on the terraces of Pd(211) to be 0.11 eV, while that along the step edge to be only 0.05 eV and that within the second layer (subsurface) to be 0.15 eV. © 2007 The American Physical Society.

Publication Date

4-6-2007

Publication Title

Physical Review B - Condensed Matter and Materials Physics

Volume

75

Issue

15

Number of Pages

-

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1103/PhysRevB.75.155405

Socpus ID

34047247360 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/34047247360

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