Journal
APPLIED SURFACE SCIENCE
Volume 580, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2021.152272
Keywords
Nitrogen reduction reaction; Single-atom catalyst; VSe2 monolayer; Density functional theory; Catalytic activity
Categories
Funding
- Natural Science Fund of Shaanxi Province for distinguished Yong Scholars [2019JC-10, 2021JZ-07]
- Polymer Electromagnetic Functional Materials Innovation Team of Shaanxi Sanqin Scholars
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This study investigates the NRR catalytic performance of single transition metal atoms anchored on two dimensional VSe2, with W-VSe2 showing the best performance. The results suggest that the limiting potential of NRR on TM-VSe2 is negatively correlated with the adsorption energy of reaction intermediate *N-NH and related with the total magnetic moment of TM-VSe2.
There has been an increasing interest in converting nitrogen (N-2) to ammonia (NH3) via electrochemical nitrogen reduction reaction (NRR). In this study, the NRR catalytic performance of a series of single transition metal (TM) atoms anchored on two dimensional VSe2 (TM-VSe2) was studied via performing the first-principles calculations. Among the investigated single-atom catalyst of TM-VSe2, W-VSe2 demonstrates the best NRR catalytic performance with a limiting potential of -0.36 V and effective inhibition of the competitive hydrogen evolution reaction. Meanwhile, our calculations demonstrate that W-VSe2 is highly stable as single-atom anchored on the surface of VSe2 monolayer, whose improved electrical conductivity ensures the electron transform during NRR process. Moreover, we found that the limiting potential of NRR on TM-VSe2 was negatively correlated with the adsorption energy of reaction intermediate *N-NH, and related with the total magnetic moment of TM-VSe2. Importantly, we identified the origin of the NRR catalytic activity from electronic aspect. Our results provide a new way for measuring the NRR catalytic activity of single-atom catalysts.
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