Comprehensive understanding of H adsorption on MoO3 from systematic ab initio simulations
Yuji Ikeda,
Deven Estes,
Blazej Grabowski
Abstract:During many of its applications (especially as a catalyst support material), MoO3 acts as a medium for hydrogen storage via hydrogen spillover (H atom donation from proton and electron sources to a support), for which the energetics of H atoms on MoO3 are of importance. Despite the seeming simplicity of hydrogen spillover, previously reported ab initio results for the H adsorption on MoO3 contradict both experimental work and other ab initio results. In the present study, we resolve these discrepancies and pro… Show more
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