Theoretical study on the mechanism of Ga-N co-doped CoP catalyzed hydrogen production from ammonia borane
In this paper,by means of density functional theory(DFT),the dehydrogenation of NH3BH3 cata-lyzed by the Ga-N co-doped cobalt phosphide(CoP)catalyzer were calculated and studied.Herein,four possi-ble reaction paths were designed and the energies of the transition states in each path were calculated which can come to a conclusion that path Ⅱ is the optimal reaction path through the research results,providing a certain theoretical basis for the co-doped CoP catalytic dehydrogenation of NH3BH3.
Density functional theoryNH3BH3Ga-N co-doped CoPDehydrogenation reaction
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维普
