Ab initio calculation of coverage-dependent adsorption properties of H on Pd(001)
Journal Article
·
· Phys. Rev. Lett.; (United States)
The preferential adsorption sites, bond lengths, and vibration frequencies for H on the Pd (001) surface are determined by use of the ab initio pseudopotential local-orbital method. From the calculated total energies we derive a coverage-dependent adsorption energy in very good agreement with experiment. We establish that at low coverages (thetaless than or equal to1), H occupies fourfold hollow sites. At higher coverages (1
- Research Organization:
- Department of Physics, University of California, Berkeley and Center for Advanced Materials, Lawrence Berkeley Laboratory, Berkeley, California 94720
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 7016067
- Journal Information:
- Phys. Rev. Lett.; (United States), Journal Name: Phys. Rev. Lett.; (United States) Vol. 57:20; ISSN PRLTA
- Country of Publication:
- United States
- Language:
- English
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