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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, Zhe1,2; Liu, Xin3; Zhao, Jingxiang1; Jiao, Yan3; Yin, Lichang2,4
Corresponding AuthorZhao, Jingxiang(xjz_hmily@163.com) ; Yin, Lichang(lcyin@imr.ac.cn)
2020-06-28
Source PublicationJOURNAL OF MATERIALS CHEMISTRY A
ISSN2050-7488
Volume8Issue:24Pages:11986-11995
AbstractElectrocatalytic 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.
Funding OrganizationNational Natural Science Foundation of China ; Natural Science Funds for Distinguished Young Scholar of Heilongjiang Province
DOI10.1039/d0ta03991h
Indexed BySCI
Language英语
Funding ProjectNational 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 Research AreaChemistry ; Energy & Fuels ; Materials Science
WOS SubjectChemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary
WOS IDWOS:000542473000006
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/139441
Collection中国科学院金属研究所
Corresponding AuthorZhao, Jingxiang; Yin, Lichang
Affiliation1.Harbin Normal Univ, Coll Chem & Chem Engn, Key Lab Photon & Elect Bandgap Mat, Minist Educ, Harbin 150025, Peoples R China
2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
3.Univ Adelaide, Ctr Mat Energy & Catalysis CMEC, Sch Chem Engn & Adv Mat, Adelaide, SA 5005, Australia
4.Huaibei Normal Univ, Dept Phys & Elect Informat, Huaibei 235000, Anhui, Peoples R China
Recommended Citation
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.
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