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

doi:10.1039/c9ta01410a

IMR OpenIR

	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
通讯作者	Zhao, Jingxiang(xjz_hmily@163.com) ; Yin, Lichang(lcyin@imr.ac.cn) ; Chen, Zhongfang(zhongfangchen@gmail.com)
	2019-06-07
发表期刊	JOURNAL OF MATERIALS CHEMISTRY A
ISSN	2050-7488
卷号	7 期号:21 页码:13284-13292
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.
资助者	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)
DOI	10.1039/c9ta01410a
收录类别	SCI
语种	英语
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
WOS类目	Chemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary
WOS记录号	WOS:000471010900037
出版者	ROYAL SOC CHEMISTRY
引用统计	被引频次：96[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/321006/133995
专题	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.