Abstract

Usually alloy catalysts can achieve superior performance, it is found by DFT that the Fe-Mo, Fe-Ni and Fe-Pt bimetallic catalysts can all enhance catalytic activity of Fe-based catalysts for ammonia decomposition. Compared to the step of the cleavage of NH2-H bond, the step of N + N recombination remains a rate-controlling step for these bimetallic catalysts, and the energy barriers of which are reduced from 2.86 eV to 2.57 eV, 2.28 eV and 1.75 eV, respectively. Moreover, within the scope of our study, there is an inverse correlation between the N adsorption and the catalyst activity.

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