Abstract
Hydrogen adsorption on Pd(100) and Rh(100) surfaces is considered theoretically within the framework of total-energy calculations using the all-electron full-potential LMTO method. The binding energy, the equilibrium geometry, the top-layer relaxations as well as the work functions are calculated for hydrogen adsorption at the surface hollow site and into subsurface positions at Pd(100) and Rh(100) surfaces. It is found that for Pd, the hydrogen prefers a surface site to a subsurface position, which is again more favorable than a bulk interstitial site. The binding energy is positive for each of these positions. For Rh, both the subsurface and bulk position have a negative binding energy.
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