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Updated: Dec 1, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Single atom-doped arsenene as electrocatalyst for reducing nitrogen to ammonia: a DFT study
Ziwei Xu1, Ruofei Song, Mingyuan Wang
1School of Materials Science and Engineering, Jiangsu University, 212013 Zhenjiang, China. ziweixu2014@ujs.edu.cn.
This study explores transition metal-doped arsenene nanosheets as catalysts for nitrogen reduction reaction (NRR). Vanadium-doped arsenene shows exceptional promise, achieving a low overpotential for efficient ammonia synthesis.
Area of Science:
- Materials Science
- Catalysis
- Computational Chemistry
Background:
- Ammonia (NH3) is crucial for energy and chemical industries.
- Sustainable ammonia production requires efficient, low-cost electrocatalysts for nitrogen fixation.
- Developing novel catalysts for nitrogen reduction reaction (NRR) under moderate conditions is essential.
Purpose of the Study:
- To investigate transition metal (TM)-doped arsenene nanosheets as heterogeneous catalysts for NRR.
- To identify promising TM-doped arsenene systems for efficient nitrogen fixation.
- To provide insights for designing advanced NRR electrocatalysts.
Main Methods:
- Systematic theoretical screening using density functional theory (DFT) calculations.
- Evaluation of catalytic performance of various transition metal-doped arsenene nanosheets (V, Cr, Fe, Co, Cu, Ru, Pd, Ag, Pt, Au).
- Analysis of N2 adsorption stability and reaction pathways.
Main Results:
- V-, Fe-, Co-, and Ru-doped arsenene exhibit potential as NRR electrocatalysts.
- These systems demonstrate high TM loading and stable N2 molecule adsorption.
- V-doped arsenene shows two feasible N2 adsorption configurations and an ultralow overpotential (0.10 V) via the enzymatic pathway.
Conclusions:
- Transition metal-doped arsenene nanosheets are promising candidates for NRR electrocatalysis.
- The V-doped system offers a highly competitive catalytic performance for ammonia synthesis.
- This research guides the rational design of novel and efficient nitrogen fixation catalysts.
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