B-terminated (111) polar surfaces of BP and BAs: promising metal-free electrocatalysts with large reaction regions for nitrogen fixation
文献类型：期刊论文
| 作者 | Chen, Zhe1,3; Zhao, Jingxiang3; Yin, Lichang1; Chen, Zhongfang2 |
| 刊名 | JOURNAL OF MATERIALS CHEMISTRY A
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000471010900037 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 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) |
| 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.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China 2.Univ Puerto Rico, Dept Chem, Rio Piedras Campus, Rio Piedras, PR 00931 USA 3.Harbin Normal Univ, Key Lab Photon & Elect Bandgap Mat, Coll Chem & Chem Engn, Minist Educ, Harbin 150025, Heilongjiang, Peoples R China |
| 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. |
入库方式： OAI收割
来源：金属研究所
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