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• W4293523193 endingPage "29793" @default.
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• W4293523193 abstract "Electrocatalytic reduction of N 2 to NH 3 under ambient conditions, inspired by biological nitrogen fixation, is a new approach to address the current energy shortage crisis. As a result, developing efficient and low-cost catalysts is critical. The catalytic activity, catalytic mechanism, and selectivity of α-arsenene (α-Ars) catalysts anchored with various transition metal atoms and doped with different numbers of N atom were investigated for N 2 reduction reaction (NRR) in this paper. Results reveal that compared with WN 3 -α-Ars which is coordinated with three N atoms, asym-WN 2 As-α-Ars that coordinated with two N atoms not only exhibits high catalytic activity (U L = −0.36 V), but can also successfully suppress the hydrogen evolution reaction (HER). It is manifested that reducing the number of coordination atoms can promote the selectivity of the transition metal (TM) loaded N-doped arsenene catalysts. Furthermore, activity origin analyses show both the charge on ∗N–NH and φ form volcano-type relationship with the limiting potential. The active center of the catalyst, which acts as the charge transporter and has the moderate ability to retrieve charges, is the most efficient in NRR. Overall, this research creates high performance NRR catalysts by varying the number of coordinating N atoms, which provides a novel idea for the development of new NRR catalysts. • Transition metal atoms anchored on nitrogen-doped α-arsenene as efficient NRR electrocatalysts was studied. • Trinitrogen-coordinated W doped single-vacancy α-arsenene was screened as the highest active but low selective. • Reducing the number of coordination atoms can promote the selectivity. • Both the charge on ∗N–NH and φ forms volcano-type relationship with the limiting potential. • Active center with the moderate ability to retrieve charges is the most efficient in NRR." @default.
• W4293523193 created "2022-08-30" @default.
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• W4293523193 date "2022-08-01" @default.
• W4293523193 modified "2023-10-16" @default.
• W4293523193 title "Transition metal atoms anchored on nitrogen-doped α-arsenene as efficient electrocatalysts for nitrogen electroreduction reaction" @default.
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• W4293523193 doi "https://doi.org/10.1016/j.ijhydene.2022.06.305" @default.
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