B-terminated (111) polar surfaces of BP and BAs: promising metal-free electrocatalysts with large reaction regions for nitrogen fixation

doi:10.1039/c9ta01410a

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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, Zhe 1,2; Zhao, Jingxiang 1; Yin, Lichang 2; Chen, Zhongfang 3
刊名	JOURNAL OF MATERIALS CHEMISTRY A
	2019-06-07
卷号	7 期号:21 页码:13284-13292
ISSN号	2050-7488
DOI	10.1039/c9ta01410a
通讯作者	Zhao, Jingxiang(xjz_hmily@163.com) ; Yin, Lichang(lcyin@imr.ac.cn) ; Chen, Zhongfang(zhongfangchen@gmail.com)
英文摘要	The 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.
资助项目	National 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研究方向	Chemistry ; Energy & Fuels ; Materials Science
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000471010900037
资助机构	National 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)
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/133994]
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; Chen, Zhongfang
作者单位	1.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
推荐引用方式 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.