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Screening of effective NRR electrocatalysts among the Si-based MSi<sub>2</sub>N<sub>4</sub> (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) monolayers

Yao Luo, Mengyuan Li, Yuxin Dai, Xiaoli Zhang, Renqiang Zhao, Fan Jiang, Chongyi Ling, Yucheng Huang

2021Journal of Materials Chemistry A53 citationsDOI

Abstract

A series of MSi<sub>2</sub>N<sub>4</sub> (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.

Topics & Concepts

MonolayerCatalysisDensity functional theoryMaterials scienceNitrogenPhysical chemistryChemistryCrystallographyAnalytical Chemistry (journal)Computational chemistryNanotechnologyEnvironmental chemistryBiochemistryOrganic chemistryAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesMXene and MAX Phase Materials
Screening of effective NRR electrocatalysts among the Si-based MSi<sub>2</sub>N<sub>4</sub> (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) monolayers | Litcius