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

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外文摘要：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.

外文关键词：

2D mbenesNitrogen electro-reductionDFTN2 activationAmmonia synthesis

作者：

Chaozheng He、Jia Wang、Ling Fu、Wei Wei

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作者单位：

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

College of Resources and Environmental Engineering,Tianshui Normal University,Tianshui 741001,China

Henan Engineering Center of New Energy Battery Materials,College of Chemistry and Chemical Engineering,Shangqiu Normal University,Shangqiu 476000,China

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基金：

国家自然科学基金Henan Joint Fund of the National Natural Science Foundation of China陕西省教育厅科研项目Science and Technology Innovation Talents in Universities of Henan ProvinceNatural Science Basic Research Program of ShanxiNatural Science Basic Research Program of Shanxi

项目编号：

21603109U140421620JK067622HASTIT0282022JQ-1082022JQ-096

出版年：

2024

DOI：

10.1016/j.cclet.2023.109037

中国化学快报(英文版)

中国化学会

中国化学快报(英文版)

CSTPCD

影响因子：0.771

ISSN：1001-8417

年,卷(期)：2024.35(5)

参考文献量79