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• W4286751578 abstract "Ammonia (NH3) molecule decomposition is a promising approach for H2 production with COx-free. Density functional theory (DFT) calculations are employed to investigate the NH3 molecule stepwise dehydrogenation on Fe6M (M = Fe, Mo, Ni, and Co) clusters. The stability of these clusters has been investigated, and the result shows that the stability of Fe-based clusters is enhanced with doping of other metals. The catalytic activity of metal clusters for ammonia decomposition is systematically investigated by analyzing the adsorption property and reaction barriers. NH3 prefers to bind to the atop metal atom through the N end, which is agreement with the electrostatic potential analysis. Moreover, the adsorption energies of NH3 are related to the d-band center of Fe-based clusters. The reaction energy barriers show that the last dehydrogenation step (NH* + * ⇌ N* + H*) is the rate-determining step for most investigated clusters. The overall dehydrogenation process is exothermic reaction, and by comparing the rate-determining step, the Fe6Mo(l) and the Fe6Ni(l) clusters can efficiently promote the NH3 dissociation reaction." @default.
• W4286751578 created "2022-07-23" @default.
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• W4286751578 date "2022-08-01" @default.
• W4286751578 modified "2023-10-07" @default.
• W4286751578 title "Theoretical insight into the reaction mechanism of ammonia dehydrogenation on iron-based clusters" @default.
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• W4286751578 doi "https://doi.org/10.1016/j.mtcomm.2022.104088" @default.
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