期刊论文

Chen, Dachang

英文

Journal of Colloid and Interface Science

0021-9797

2022

607

Pt 2

1551-1561

10.1016/j.jcis.2021.09.026

In summary, this study discussed the possibility of B doped SbN monolayer as a promising and compelling catalyst for NRR and NH3 synthetization using the first-principles study. The adsorption mechanism of N2 molecule on different doping of SbN monolayer was discussed, and the adsorption of N2 on B-Sb18N17 with end-on pattern shows much larger adsorption energy (−1.01 eV) compared to other adsorptions on B-Sb17N18 and B-Sb18N17. The adsorption with end-on pattern exhibits significant electron

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Electrochemical nitrogen reduction reaction (NRR) in ambient condition is an efficient and sustainable method to synthesize NH3. In this work, first-principles study was used to discuss the NRR process on B atom doped SbN monolayer. The adsorption of N-2 on B-Sb17N18 and B-S18N17 was calculated including the adsorption energy, adsorption distance, and the charge density difference (CDD). Five different reaction pathways of NRR were taken into consideration and the stability of B-SbN was investigated. The results show that, because the energy of unoccupied orbital in sp(3) hybridization of B at...