Citation: Chaozheng He, Jia Wang, Ling Fu, Wei Wei. Nitric oxide assists nitrogen reduction reaction on 2D MBene: A theoretical study[J]. Chinese Chemical Letters, ;2024, 35(5): 109037. doi: 10.1016/j.cclet.2023.109037 shu

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

Chaozheng He ^{b, c} ,
Jia Wang ^c ,
Ling Fu ^d ,
Wei Wei ^{a, *,}

a.
Henan Engineering Center of New Energy Battery Materials, College of Chemistry and Chemical Engineering, Shangqiu Normal University, Shangqiu 476000, China
b.
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
c.
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
d.
College of Resources and Environmental Engineering, Tianshui Normal University, Tianshui 741001, China

weiweizzuli@163.com

Received Date: 21 October 2022
Revised Date: 31 August 2023
Accepted Date: 1 September 2023
Available Online: 4 September 2023

Figures(6)

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