The FeN(3)Doped Fluorographene for N(2)Fixation: A Density Functional Theory Study
文献类型：期刊论文
| 作者 | Yang, L; Yu, LB; Liu, SS; Song, EH; Song, YD; Xiao, BB |
| 刊名 | CHEMISTRYSELECT
 |
| 出版日期 | 2020-08-14 |
| 期号 | 30页码:9370 |
| ISSN号 | 2365-6549 |
| DOI | 10.1002/slct.202002729 |
| 文献子类 | Article |
| 英文摘要 | The ammonia synthesis under ambient condition is of significance for sustainable energy utilization. Herein, the nitrogen reduction reaction (NRR) on FeN(3)embedded graphane and fluorographene are investigated by density functional theory calculations. Our results indicate that the functional fluorographene accelerates electrocatalytic N(2)fixation with an onset-potential of 0.97 V via alternating mechanism, being superior to the graphane counterpart. Furthermore, the fluorination alleviates the H poisoning and increases NRR selectivity. The improved performance is originated from the strong electron-withdrawing of the F decoration. Moreover, the inferior NRR performance of the FeN(3)decorated graphane indicates the infeasibility as the NRR electrode, reasonably avoiding the experimental attempt. This finding opens up the new design for the carbon-based electrocatalysts with high efficiency of NH(3)synthesis. |
| WOS关键词 | OXYGEN REDUCTION REACTION ; NITROGEN REDUCTION ; AMMONIA ; ATOM ; ELECTROCATALYST ; GRAPHENE ; ELECTROREDUCTION ; MONOLAYER ; MOS2 |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 源URL | [http://ir.sic.ac.cn/handle/331005/27832]  |
| 专题 | 中国科学院上海硅酸盐研究所 |
| 推荐引用方式 GB/T 7714 | Yang, L,Yu, LB,Liu, SS,et al. The FeN(3)Doped Fluorographene for N(2)Fixation: A Density Functional Theory Study[J]. CHEMISTRYSELECT,2020(30):9370. |
| APA | Yang, L,Yu, LB,Liu, SS,Song, EH,Song, YD,&Xiao, BB.(2020).The FeN(3)Doped Fluorographene for N(2)Fixation: A Density Functional Theory Study.CHEMISTRYSELECT(30),9370. |
| MLA | Yang, L,et al."The FeN(3)Doped Fluorographene for N(2)Fixation: A Density Functional Theory Study".CHEMISTRYSELECT .30(2020):9370. |
入库方式： OAI收割
来源：上海硅酸盐研究所
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