Strain effect on the catalytic activities of B- and B/N-doped black phosphorene for electrochemical conversion of CO to valuable chemicals

doi:10.1039/d0ta03991h

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	Strain effect on the catalytic activities of B- and B/N-doped black phosphorene for electrochemical conversion of CO to valuable chemicals
	Chen, Zhe 1,4; Liu, Xin 2; Zhao, Jingxiang 1; Jiao, Yan 2; Yin, Lichang 3,4
刊名	JOURNAL OF MATERIALS CHEMISTRY A
	2020-06-28
卷号	8 期号:24 页码:11986-11995
ISSN号	2050-7488
DOI	10.1039/d0ta03991h
通讯作者	Zhao, Jingxiang(xjz_hmily@163.com) ; Yin, Lichang(lcyin@imr.ac.cn)
英文摘要	Electrocatalytic conversion of CO to valuable chemicals, such as CH4, CH3OH and C(2)H(4)with higher energy density and wider applicability, is a more attractive way to alleviate the current energy poverty and environment pollution. However, it still remains a grand challenge to develop low cost but highly active electrocatalysts for CO reduction with high selectivity. Herein, we designed two metal-free electrocatalysts, namely boron doped and boron-nitrogen co-doped 2D black phosphorene (B@BP and B-N@BP, respectively), for reducing CO to high value-added chemicals, by means of density functional theory (DFT) calculations. Our results reveal that applying compressive strain along the armchair direction of the two designed catalysts can effectively enhance the catalytic activity while regulate the reaction selectivity of CO reduction. On B@BP without strain, CO can be reduced to CH(4)with a limiting potential of -0.55 V. However, the final product on B@BP with 7% compressive strain is almost completely changed from CH(4)to CH3OH with a lower limiting potential of -0.38 V. As for B-N@BP, applying a 7% compressive strain can promote CO coupling and subsequently reduce CO-dimer to CH(2)CH(2)with an extremely low limiting potential of -0.22 V. Importantly, the enhanced catalytic activity can be attributed to the strain induced downshift of unoccupied p-orbital of B-dopant towards the Fermi level, which facilitates to activate the adsorbed CO molecule and promote the C-C coupling. Therefore, the as-designed metal-free electrocatalysts in combination with strain engineering offer cost-effective opportunities for advancing sustainable carbon-based chemicals and fuels production.
资助项目	National Natural Science Foundation of China[51972312] ; National Natural Science Foundation of China[51472249] ; Natural Science Funds for Distinguished Young Scholar of Heilongjiang Province[JC2018004]
WOS研究方向	Chemistry ; Energy & Fuels ; Materials Science
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000542473000006
资助机构	National Natural Science Foundation of China ; Natural Science Funds for Distinguished Young Scholar of Heilongjiang Province
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/139437]
专题	金属研究所_中国科学院金属研究所
通讯作者	Zhao, Jingxiang; Yin, Lichang
作者单位	1.Harbin Normal Univ, Coll Chem & Chem Engn, Key Lab Photon & Elect Bandgap Mat, Minist Educ, Harbin 150025, Peoples R China 2.Univ Adelaide, Ctr Mat Energy & Catalysis CMEC, Sch Chem Engn & Adv Mat, Adelaide, SA 5005, Australia 3.Huaibei Normal Univ, Dept Phys & Elect Informat, Huaibei 235000, Anhui, Peoples R China 4.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Chen, Zhe,Liu, Xin,Zhao, Jingxiang,et al. Strain effect on the catalytic activities of B- and B/N-doped black phosphorene for electrochemical conversion of CO to valuable chemicals[J]. JOURNAL OF MATERIALS CHEMISTRY A,2020,8(24):11986-11995.
APA	Chen, Zhe,Liu, Xin,Zhao, Jingxiang,Jiao, Yan,&Yin, Lichang.(2020).Strain effect on the catalytic activities of B- and B/N-doped black phosphorene for electrochemical conversion of CO to valuable chemicals.JOURNAL OF MATERIALS CHEMISTRY A,8(24),11986-11995.
MLA	Chen, Zhe,et al."Strain effect on the catalytic activities of B- and B/N-doped black phosphorene for electrochemical conversion of CO to valuable chemicals".JOURNAL OF MATERIALS CHEMISTRY A 8.24(2020):11986-11995.