过电位
电催化剂
材料科学
密度泛函理论
催化作用
纳米孔
硼
Atom(片上系统)
无机化学
电化学
石墨烯
化学工程
纳米技术
物理化学
计算化学
化学
电极
嵌入式系统
工程类
有机化学
生物化学
计算机科学
作者
Yongyong Cao,Shengwei Deng,Qiaojun Fang,Xiang Sun,Cunyuan Zhao,Jingnan Zheng,Yijing Gao,Zhao Jun Han,Yuejin Li,Zihao Yao,Zhongzhe Wei,Xing Zhong,Guilin Zhuang,Jianguo Wang
出处
期刊:Nanotechnology
[IOP Publishing]
日期:2019-05-29
卷期号:30 (33): 335403-335403
被引量:78
标识
DOI:10.1088/1361-6528/ab1d01
摘要
The electrocatalytical process is the most efficient way to produce ammonia (NH3) under ambient conditions, but developing a highly efficient and low-cost metal-free electrocatalysts remains a major scientific challenge. Hence, single atom and double boron (B) atoms doped 2D graphene-like carbon nitride (C2N-h2D) electrocatalysts have been designed (B@C2N and B2@C2N), and the efficiency of N2 reduction reaction (NRR) is examined by density functional theory calculation. The results show that the single and double B atoms can both be strongly embedded in natural nanoporous C2N with superior catalytic activity for N2 activation. The reaction mechanisms of NRR on the B@C2N and B2@C2N are both following an enzymatic pathway, and B2@C2N is a more efficient electrocatalyst with extremely low overpotential of 0.19 eV comparing to B@C2N (0.29 eV). In the low energy region, the hydrogenation of N2 is thermodynamically more favorable than the hydrogen production, thereby improving the selectivity for NRR. Based on these results, a new double-atom strategy may help guiding the experimental synthesis of highly efficient NRR electrocatalysts.
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