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B-terminated (111) polar surfaces of BP and BAs: promising metal-free electrocatalysts with large reaction regions for nitrogen fixation
Chen, Zhe1,2; Zhao, Jingxiang1; Yin, Lichang2; Chen, Zhongfang3
Corresponding AuthorZhao, Jingxiang(xjz_hmily@163.com) ; Yin, Lichang(lcyin@imr.ac.cn) ; Chen, Zhongfang(zhongfangchen@gmail.com)
2019-06-07
Source PublicationJOURNAL OF MATERIALS CHEMISTRY A
ISSN2050-7488
Volume7Issue:21Pages:13284-13292
AbstractThe nitrogen electroreduction reaction (NRR) in aqueous solutions under ambient conditions represents an attractive prospect to produce ammonia, but the development of long-term stable and low-cost catalysts with high-efficiency and high-selectivity remains a great challenge. Herein, we investigated the potential of a new class of experimentally available boron-containing materials, i. e., cubic boron phosphide (BP) and boron arsenide (BAs), as metal-free NRR electrocatalysts by means of density functional theory (DFT) calculations. Our results revealed that gas phase N2 can be sufficiently activated on the B-terminated (111) polar surfaces of BP and BAs, and effectively reduced to NH3 via an enzymatic pathway with an extremely low limiting potential ( 0.12 V on BP and 0.31 V on BAs, respectively). In particular, the two proposed B-terminated (111) surfaces not only have a large active region for N2 reduction, but also can significantly inhibit the competitive hydrogen evolution reaction, and thus have rather high efficiency and selectivity for the NRR. Therefore, cubic BP or BAs with mainly exposed (111) facets may serve as promising metal-free NRR catalysts with superior performance.
Funding OrganizationNational Natural Science Fund of China ; Natural Science Funds for Distinguished Young Scholar of Heilongjiang Province ; Excellent Young Foundation of Harbin Normal University ; USA, NSF-CREST Center for Innovation, Research and Education in Environmental Nanotechnology (CIRE2N)
DOI10.1039/c9ta01410a
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Fund of China[51472249] ; Natural Science Funds for Distinguished Young Scholar of Heilongjiang Province[JC2018004] ; Excellent Young Foundation of Harbin Normal University[XKYQ201304] ; USA, NSF-CREST Center for Innovation, Research and Education in Environmental Nanotechnology (CIRE2N)[HRD-1736093]
WOS Research AreaChemistry ; Energy & Fuels ; Materials Science
WOS SubjectChemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary
WOS IDWOS:000471010900037
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:92[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/133995
Collection中国科学院金属研究所
Corresponding AuthorZhao, Jingxiang; Yin, Lichang; Chen, Zhongfang
Affiliation1.Harbin Normal Univ, Key Lab Photon & Elect Bandgap Mat, Coll Chem & Chem Engn, Minist Educ, Harbin 150025, Heilongjiang, Peoples R China
2.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China
3.Univ Puerto Rico, Dept Chem, Rio Piedras Campus, Rio Piedras, PR 00931 USA
Recommended Citation
GB/T 7714
Chen, Zhe,Zhao, Jingxiang,Yin, Lichang,et al. B-terminated (111) polar surfaces of BP and BAs: promising metal-free electrocatalysts with large reaction regions for nitrogen fixation[J]. JOURNAL OF MATERIALS CHEMISTRY A,2019,7(21):13284-13292.
APA Chen, Zhe,Zhao, Jingxiang,Yin, Lichang,&Chen, Zhongfang.(2019).B-terminated (111) polar surfaces of BP and BAs: promising metal-free electrocatalysts with large reaction regions for nitrogen fixation.JOURNAL OF MATERIALS CHEMISTRY A,7(21),13284-13292.
MLA Chen, Zhe,et al."B-terminated (111) polar surfaces of BP and BAs: promising metal-free electrocatalysts with large reaction regions for nitrogen fixation".JOURNAL OF MATERIALS CHEMISTRY A 7.21(2019):13284-13292.
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