Efficient electrochemical reduction of CO to C-2 products on the transition metal and boron co-doped black phosphorene

doi:10.1016/j.cclet.2021.09.010

IMR OpenIR

	Efficient electrochemical reduction of CO to C-2 products on the transition metal and boron co-doped black phosphorene
	Kong, Lingyi 1,2; Chen, Zhe 3; Cai, Qinghai 1,2,4; Yin, Lichang 5,6; Zhao, Jingxiang 1,2
通讯作者	Yin, Lichang(lcyin@imr.ac.cn) ; Zhao, Jingxiang(xjz_hmily@163.com)
	2022-04-01
发表期刊	CHINESE CHEMICAL LETTERS
ISSN	1001-8417
卷号	33 期号:4 页码:2183-2187
摘要	The synthesis of high-value multi-carbon products through the electrochemical reduction of carbon monoxide (COER) is one of the promising avenues for carbon utilization and energy storage, in which searching for efficient electrocatalysts that exhibit moderate CO intermediate binding strength and low kinetic barrier for C-C coupling is a key issue. Herein, by means of comprehensive density functional theory (DFT) computations, we theoretically designed three synergistic coupling catalysts by co-doping transition metal (TM = Fe, Co and Ni) and boron (B) into the two-dimensional black phosphorene (BP), namely TM-B@BP for COER to C-2 products. DFT computations and ab initio molecular dynamics simulations reveal the good stability and high feasibility of these proposed TM-B@BP catalysts for practical applications and future experimental synthesis. More interestingly, high-value ethylene (C2H4), ethane (C2H6) and ethanol (C2H5OH) products can be obtained on these three designed electrocatalysts with ultra-small limiting potentials (-0.20 similar to-0.41 V) and low kinetic energy barriers of C-C coupling (0.52 similar to 0.91 eV). Meanwhile, the competitive one-carbon (C-1) products and hydrogen evolution reaction can also be effectively suppressed. The promising activity and selectivity of these three designed electrocatalysts render them ideal candidates for CO electroreduction, thus providing a cost-effective opportunity to achieve a sustainable production of high value C-2 chemicals and fuels. (c) 2021 Published by Elsevier B.V. on behalf of Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences.
关键词	CO reduction Electrocatalysis Multi-carbon products Density functional theory 2D black phosphorene
DOI	10.1016/j.cclet.2021.09.010
收录类别	SCI
语种	英语
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000789375500089
出版者	ELSEVIER SCIENCE INC
引用统计	被引频次：28[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/173885
专题	中国科学院金属研究所
通讯作者	Yin, Lichang; Zhao, Jingxiang
作者单位	1.Harbin Normal Univ, Coll Chem & Chem Engn, Harbin 150025, Peoples R China 2.Harbin Normal Univ, Key Lab Photon & Elect Bandgap Mat, Minist Educ, Harbin 150025, Peoples R China 3.Westlake Univ, Ctr Artificial Photosynth Solar Fuels, Sch Sci, Hangzhou 310024, Peoples R China 4.Heilongjiang Prov Collaborat Innovat Ctr Cold Reg, Harbin 150025, Peoples R China 5.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 6.Huaibei Normal Univ, Dept Phys & Elect Informat, Huaibei 235000, Peoples R China
推荐引用方式 GB/T 7714	Kong, Lingyi,Chen, Zhe,Cai, Qinghai,et al. Efficient electrochemical reduction of CO to C-2 products on the transition metal and boron co-doped black phosphorene[J]. CHINESE CHEMICAL LETTERS,2022,33(4):2183-2187.
APA	Kong, Lingyi,Chen, Zhe,Cai, Qinghai,Yin, Lichang,&Zhao, Jingxiang.(2022).Efficient electrochemical reduction of CO to C-2 products on the transition metal and boron co-doped black phosphorene.CHINESE CHEMICAL LETTERS,33(4),2183-2187.
MLA	Kong, Lingyi,et al."Efficient electrochemical reduction of CO to C-2 products on the transition metal and boron co-doped black phosphorene".CHINESE CHEMICAL LETTERS 33.4(2022):2183-2187.