过电位
电化学
材料科学
Atom(片上系统)
密度泛函理论
催化作用
化学
结晶学
物理化学
计算化学
电极
有机化学
计算机科学
嵌入式系统
作者
Mingwei Fang,Xingpu Wang,Xueyan Li,Chao Teng,Guozheng Xiao,Jing Feng,Xiaohui Jiang,Kuilin Lv,Ying Zhu,Wen‐Feng Lin
出处
期刊:Chemcatchem
[Wiley]
日期:2020-11-23
卷期号:13 (2): 603-609
被引量:27
标识
DOI:10.1002/cctc.202001667
摘要
Abstract The electrochemical CO 2 reduction to desired chemical feedstocks is of importance, yet it is still challenging to obtain high production selectivity with low overpotential at a current density surpassing the industry benchmark of 100 mA cm −2 . Herein, we constructed a low‐cost Zn single‐atom anchored on curved N‐doped carbon nanofibers (Zn SAs/N−C) by a facile noncovalent self‐assembly approach. At a low overpotential of only 330 mV, the Zn SAs/N−C exhibited simultaneously both a high current density up to 121.5 mA cm −2 and a CO FE of 94.7 %, superior to the previous reports. Experiments and DFT calculations revealed that the Zn atoms in Zn−N 4 acted as the active sites, while adjacent pyridine‐N coupled with Zn−N 4 could synergistically decrease the free energy barrier for intermediate *COOH formation. Importantly, the curvature of catalyst induced Zn 3d electrons that were bound to the Zn−N bonds to return to Zn atom, thereby leading to an increase in electron density of Zn and accelerating CO 2 electroreduction to CO.
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