Abstract 2D MBene has similar properties to MXene, and it has received widespread attention as an efficient ammonia synthesis catalyst. Herein, the catalytic effect of 2D Mo 2 B 2 applied to the electrochemical nitrogen reduction reaction (NRR) by the first principles calculation is studied. It is found that 2D Mo 2 B 2 can form different adsorption structures which have different electronic properties, and active N 2 molecules effectively. These different structures have different catalytic mechanism on the NRR process. In addition, the possibility of NRR reactions on these structures is explored and it is found that when N 2 adsorbed obliquely on 2D Mo 2 B 2 , it has the lowest overpotential (0.34 V). This work provides important reference for exploring more excellent NRR catalysis in experiments and expands the application of transition metal borides in catalysis.

Jia Wang

Chaozheng He

Jinrong Huo

Ling Fu

Chenxu Zhao

Advanced Theory and Simulations

ADVANCED THEORY AND SIMULATIONS 是一本跨学科的国际英文期刊，发表高质量的科学成果，重点关注理论方法、建模和模拟方法在所有自然科学和医学领域的开发和应用，包括：材料、化学、浓缩物质物理工程、能源生命科学、生物学、医学大气/环境科学、气候科学行星科学、天文学、宇宙学方法开发、数值方法、统计学

Advanced Theory and Simulations is an interdisciplinary international journal that publishes high-quality scientific research. The journal focuses on the development and application of theoretical methods, modeling, and simulation techniques across all fields of natural sciences and medicine. Areas of interest include materials science, chemistry, condensed matter physics, engineering, energy, life sciences, biology, medicine, atmospheric and environmental sciences, climate science, planetary science, astronomy, cosmology, as well as method development, numerical methods, and statistics.

《Advanced Theory and Simulations》是一本跨学科的国际英文期刊，致力于发表高质量的科学研究成果。期刊重点关注理论方法、建模和模拟技术在自然科学和医学各领域的开发与应用，涵盖的领域包括材料科学、化学、凝聚态物理、工程、能源、生命科学、生物学、医学、大气与环境科学、气候科学、行星科学、天文学、宇宙学等。此外，期刊还关注方法开发、数值方法和统计学等相关研究。

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工程技术	4
工程技术, 综合性期刊	4

A Theoretical Evaluation of Possible N₂ Reduction Mechanism on Mo₂B₂

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Category	Quartile
MULTIDISCIPLINARY SCIENCES	1

A Theoretical Evaluation of Possible N2 Reduction Mechanism on Mo2B2

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A Theoretical Evaluation of Possible N₂ Reduction Mechanism on Mo₂B₂