Electrochemical ammonia oxidation reaction (AOR) is promising as an alternative anodicreaction to oxygen evolution in water electrolysis system. Herein, we develop a microkinetic model based on density functional theory (DFT) calculations for all possible reaction pathways considering both thermochemical and electrochemical N-N bond formation processes. From themicrokinetic analysis, we discover that Faradaic bond formation contributes to AOR more significantly than non-Faradaic counterpart and we observe good agreements with the experimental results. We then construct a kinetic volcano plot using binding energies of two reaction intermediates as descriptors, which suggests a catalyst design strategy. Following thisstrategy, we enumerate numerous alloy combinations and identify a few promising candidates with higher catalytic activity than the most active monometallic Pt catalyst. 5-Chloro-1-ethyl-4-nitro-1H-imidazole Price Sodium triacetoxyborohydride Chemical name PMID:24487575
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