The adsorption of hydrogen on surfaces of vanadium, vanadium-titatnium alloy and vanadium oxide was studied by ab initio calculations using Gaussian03 package. The activation and adsorption energies for adsorption were evaluated by scanning potential energy surfaces of respective systems comprising a hydrogen molecule and small cluster consisting of several metal atoms for modelling an alloy surface to reduce computational cost. The surfaces investigated were V(110), V-Ti(110), VO(111) and VO(110), diaerent cluster models being adopted for some surfaces to examine their validities and to and an appropriate cluster model and adsorption site. By comparing the results obtained by using the alloy and/or compound in diaerent cases, it was found that the activation energy for adsorption is larger for surfaces with an oxygen adlayer than for clean and Ti-covered vanadium surfaces. These andings are in good agreement with experimental observations. It was also demonstrated that diaerent cluster models for a given alloy give similar activation and adsorption energies.
Wang et al. (Wed,) studied this question.
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