IMR OpenIR
B-terminated (111) polar surfaces of BP and BAs: promising metal-free electrocatalysts with large reaction regions for nitrogen fixation
Chen, Zhe; Zhao, Jingxiang; Yin, Lichang; Chen, Zhongfang
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.
Indexed BySCI
Language英语
WOS IDWOS:000471010900037
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/81006
Collection中国科学院金属研究所
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Chen, Zhe]'s Articles
[Zhao, Jingxiang]'s Articles
[Yin, Lichang]'s Articles
Baidu academic
Similar articles in Baidu academic
[Chen, Zhe]'s Articles
[Zhao, Jingxiang]'s Articles
[Yin, Lichang]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Chen, Zhe]'s Articles
[Zhao, Jingxiang]'s Articles
[Yin, Lichang]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.