Screening of effective NRR electrocatalysts among the Si-based MSi2N4 (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) monolayers

Author:

Luo Yao12345,Li Mengyuan12345,Dai Yuxin12345,Zhang Xiaoli12345,Zhao Renqiang12345,Jiang Fan12345,Ling Chongyi6789ORCID,Huang Yucheng12345ORCID

Affiliation:

1. College of Chemistry and Material Science

2. Key Laboratory of Electrochemical Clean Energy of Anhui Higher Education Institutes

3. The Key Laboratory of Functional Molecular Solids

4. Ministry of Education

5. Anhui Laboratory of Molecule-Based Materials

6. School of Physics

7. Southeast University

8. Nanjing

9. China

Abstract

A series of MSi2N4 (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) monolayers were carefully investigated as potential effective catalysts for the nitrogen reduction reaction by means of density functional theory calculations.

Funder

National Natural Science Foundation of China

National Science Fund for Distinguished Young Scholars

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

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