| 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 Author | Zhao, Jingxiang(xjz_hmily@163.com) ; Yin, Lichang(lcyin@imr.ac.cn) ; Chen, Zhongfang(zhongfangchen@gmail.com) |
| 2019-06-07 | |
| Source Publication | JOURNAL OF MATERIALS CHEMISTRY A
 |
| ISSN | 2050-7488 |
| Volume | 7Issue:21Pages:13284-13292 |
| Abstract | 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. |
| Funding Organization | 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 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 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 Research Area | Chemistry ; Energy & Fuels ; Materials Science |
| WOS Subject | Chemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary |
| WOS ID | WOS:000471010900037 |
| Publisher | ROYAL SOC CHEMISTRY |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/133995 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Zhao, Jingxiang; Yin, Lichang; Chen, Zhongfang |
| Affiliation | 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 |
| 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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