Tuning the activity and selectivity of nitrogen reduction reaction on double-atom catalysts by B doping: A density functional theory study

催化作用 密度泛函理论 Atom(片上系统) 材料科学 氮气 氧还原反应 还原(数学) 氮原子 选择性 兴奋剂 无机化学 物理化学 电化学 化学 计算化学 电极 有机化学 群(周期表) 嵌入式系统 几何学 光电子学 计算机科学 数学
作者
Shuang Han,Xiumei Wei,Yuhong Huang,Jian‐Min Zhang,Jian Yang,Zhenduo Wang
出处
期刊:Nano Energy [Elsevier BV]
卷期号:99: 107363-107363 被引量:31
标识
DOI:10.1016/j.nanoen.2022.107363
摘要

Electrocatalytic reduction of nitrogen is a simple, green and sustainable method for the production of NH 3 , so it is very necessary to find an efficient and low-cost electrocatalyst. Here, we systematically studied the catalytic performance of two 3d transition metal (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) atoms loaded on C 2 N monolayer. Through density functional theory calculations and systematic theoretical screening, it is known that Sc and Ti loaded structures can undergo nitrogen reduction reactions (NRR). Unfortunately, the limiting potential ( U L ) of NRR is not very friendly and is not conducive to the production of NH 3 . In order to reduce the U L of NRR, we further studied the structure of B and Ti co-doping (B-Ti 2 @C 2 N). As expected, the U L of the B-Ti 2 @C 2 N via the consecutive pathway is 0.10 eV, with high electrocatalytic activity, which effectively inhibiting the competition of the hydrogen evolution reaction. This theoretical research not only adds a new member to the family of electrocatalysts for nitrogen fixation, but also further increases our physical insights on adjusting catalytic activity, which is expected to guide the rational design of improving the catalyst activity of NRR. • Sc and Ti loaded structures (TM 2 @C 2 N)can undergo nitrogen reduction reactions. • the structure of B and Ti co-doping (B-Ti 2 @C 2 N) were studied. • B-Ti 2 @C 2 N via the consecutive pathway is optimal. • the B2-5-Ti 2 @C 2 N has high electrocatalytic activity with the U L of 0.10 eV.
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