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

作　　者：Chaozheng He Jia Wang Ling Fu Wei Wei 

机构地区：[1]Henan Engineering Center of New Energy Battery Materials,College of Chemistry and Chemical Engineering,Shangqiu Normal University,Shangqiu 476000,China [2]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 [3]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 [4]College of Resources and Environmental Engineering,Tianshui Normal University,Tianshui 741001,China

出　　处：《Chinese Chemical Letters》2024年第5期428-433,共6页中国化学快报（英文版）

基　　金：funded by the Natural Science Foundation of China(No.21603109);the Henan Joint Fund of the National Natural Science Foundation of China(No.U1404216);the Scientific Research Program Funded by Shaanxi Provincial Education Department(No.20JK0676);the Science and Technology Innovation Talents in Universities of Henan Province(No.22HASTIT028);supported by Natural Science Basic Research Program of Shanxi(Nos.2022JQ-108,2022JQ-096).

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 catalyst 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 hydrogenate 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.

关 键 词：2D mbenes Nitrogen electro-reduction DFT N_(2)activation Ammonia synthesis 

分 类 号：O643.36[理学—物理化学] TQ113.2[理学—化学]