Journal
SURFACE SCIENCE
Volume 606, Issue 17-18, Pages 1400-1404Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2012.04.028
Keywords
Density functional theory calculations; H diffusion; Transition metal surfaces
Categories
Funding
- Icelandic Student Innovation Fund
- University of Iceland
- Icelandic Research Fund
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Density functional theory calculations of the diffusion of hydrogen atoms on 23 transition metal surfaces in their closed-packed structure have been carried out. The d-metals chosen are all the metals in the 4th, 5th and 6th periods, from Sc to Au, except Mn, Tc, and Hf. Potential energy surfaces of H atom on these metals are constructed and the diffusion barrier from one minima to another is compared with nudged elastic band calculations. Most of the minimum energy paths have a single activation barrier, except on two surfaces where a dip in the bridge position (W and Pt) is observed. Trends in the adsorption and activation energies are observed where the former is explained with the d-band model. All the activation energies for diffusion are relatively low, or from 0.04 eV for Pt to 0.28 eV on Y and Zr. Finally, we estimate the temperature where tunneling effects should start to take place. (C) 2012 Elsevier B.V. All rights reserved.
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