Abstract
The interaction of hydrogen with a platinum (111) cluster using the atom superposition and electron delocalization–higher binding ASED-TB quantum calculation method was studied. The metal surface was represented by a Pt cluster of seven layers. The effect of hydrogen on this metal substrate was studied by the analysis of density of states and crystal orbital overlap populations curves. The energy surface plots allow us to find a possible diffusion path through the cluster from one side to the other. The Pt – Pt metal bond is weakened during H adsorption and diffusion. The main components in the Pt – H bond are the Pt 6s (31%), 6p (26%), and 5 d xz (16%) orbitals.
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