Nitric oxide assists nitrogen reduction reaction on 2D MBene:A theoretical study

Chaozheng He ¹Jia Wang ²Ling Fu ³Wei Wei⁴

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作者信息

1. School of Chemistry and Chemical Engineering,Shandong Provincial Key Laboratory/Collaborative Innovation Center of Chemical Energy Storage & Novel Cell Technology,Liaocheng University,Liaocheng 252059,China;Institute of Environment and Energy Catalysis,Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices,School of Materials Science and Chemical Engineering,Xi'an Technological University,Xi'an 710021,China
2. Institute of Environment and Energy Catalysis,Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices,School of Materials Science and Chemical Engineering,Xi'an Technological University,Xi'an 710021,China
3. College of Resources and Environmental Engineering,Tianshui Normal University,Tianshui 741001,China
4. Henan Engineering Center of New Energy Battery Materials,College of Chemistry and Chemical Engineering,Shangqiu Normal University,Shangqiu 476000,China
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Abstract

Electrocatalytic synthesis of ammonia as an environment-friendly and sustainable development method has received widespread attention in recent years.Two-dimensional(2D)materials are a promising cat-alyst for ammonia synthesis due to their large surface area.In this work,we have constructed a series of 2D metal borides(MBenes)with transition metal(TM)defects(TMd-MBenes)and comprehensively calculated the reactivity of electrocatalytic synthesis of ammonia-based on density functional theory.The results have demonstrated that the TMd-MBenes can effectively activate nitrogen oxide(NO)and nitrogen(N2)molecules thermodynamically.Particularly interesting,the co-chemisorption of O atoms,dissociated from NO,can facilitate the spilled of the inert N2 molecules into single N atoms,which can further hy-drogenate into ammonia easily with an ultralow limiting potential of 0.59 V on TMd-MnB.Our research has not only provided clues for catalyst design for experimental study but also paved the way for the industrial application of electrocatalytic ammonia synthesis.

Key words

2D mbenes/Nitrogen electro-reduction/DFT/N2 activation/Ammonia synthesis

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基金项目

国家自然科学基金(21603109)

Henan Joint Fund of the National Natural Science Foundation of China(U1404216)

陕西省教育厅科研项目(20JK0676)

Science and Technology Innovation Talents in Universities of Henan Province(22HASTIT028)

Natural Science Basic Research Program of Shanxi(2022JQ-108)

Natural Science Basic Research Program of Shanxi(2022JQ-096)

出版年

2024

中国化学快报(英文版)

中国化学会

中国化学快报(英文版)

CSTPCDCSCD

影响因子：0.771

ISSN：1001-8417

参考文献量79

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