1. Electrochemical nitrogen reduction reaction on anchored SnS 2 nanosheets with TM 2 dimers.
- Author
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Xu R, Cao S, Bo T, Mu N, Liu Y, and Zhou W
- Abstract
The design of efficient, high-stability nitrogen fixation catalysts remains a great challenge to achieve electrochemical nitrogen reduction reaction (NRR) under ambient conditions. Herein, the high-throughput first-principles calculations are performed to obtain potential electrochemical NRR catalysts from transition metal (TM) dimers anchored on SnS
2 nanosheets. The selected W2 /SnS2 behaves as a promising NRR candidate possessing -0.27 V limiting potential and 0.81 eV maximum kinetic potential, and it exhibits the adsorption advantages of *N2 over other small molecules (*H2 O, *O, *OH, *H). More importantly, the moderate d orbital valence electron number and electronegativity of TM atom could obtain better NRR activity, and a new descriptor φ considering the effects of coordination environments and adsorbates is proposed to achieve the fast pre-screening among various candidates. This work presents practical insights into the fast screening of TM2 /SnS2 candidates for efficient nitrogen fixation and further streamlining the design of electrochemical NRR catalysts., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Inc. All rights reserved.)- Published
- 2024
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