Atomic uranium modified graphdiyne as catalytic material for hydrogen evolution reaction: An interfacial descriptor led mechanistic study
文献类型：期刊论文
| 作者 | Bacha, RUS; Cai, HX; Wang, JQ; Pan, QJ |
| 刊名 | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| 出版日期 | 2020 |
| 卷号 | 45期号:46页码:24604-24614 |
| 关键词 | METAL-SUPPORT INTERACTIONS DOPED CARBON HYBRIDS GRAPHENE EFFICIENT GRAPHYNE OXYGEN OXIDE OXIDATION H-2 PREDICTIONS |
| ISSN号 | 0360-3199 |
| DOI | 10.1016/j.ijhydene.2020.06.153 |
| 文献子类 | 期刊论文 |
| 英文摘要 | Catalysis operated on supported single metal atom is considered as one of the vital efforts for chemical and energy conversion. Despite the enormous amount of research on single transition metal (TM) enhanced graphdiyne (GDY) material, its modification with slightly depleted uranium remains unexplored. Herein, we conducted relativistic density functional theory (DFT) calculations for the accumulation of atomic uranium inside size suitable GDY pore. The stability of graphdiyne-uranium (GDY-U) is corroborated in terms of short U-C bond distances (2.34-2.44 angstrom), with local depletion of charge and greater U(5f)C(p) molecular orbital overlap. The magnificent structural and electronic properties of GDY-U system qualify it for the investigation of hydrogen evolution reaction (HER). The HER performance of all exposed sites, including central metal atom and four dissimilarly coordinated acetylenic carbons has been examined and compared with that of pure GDY. As the overall HER interfacial descriptor, free energy change of the intermediate state (DGH*) at the central metal surface of GDY-U was found to be most favorable (0.153 eV) amongst all sites and far superior to those of pure GDY. In addition to the uranium surface, the coordinated carbons also show improved HER activity, indicating the enhancement of the system upon metal insertion. The calculated DGH* of the GDY-U system here is comparable to some of the recently reported GDY-TM materials, suggesting that atomic uranium could be an exceptional alternative for applied common catalysts. (c) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved. |
| 语种 | 英语 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/32714]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China 2.Heilongjiang Univ, Sch Chem & Mat Sci, Key Lab Funct Inorgan Mat Chem, Minist Educ, Harbin 150080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Bacha, RUS,Cai, HX,Wang, JQ,et al. Atomic uranium modified graphdiyne as catalytic material for hydrogen evolution reaction: An interfacial descriptor led mechanistic study[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2020,45(46):24604-24614. |
| APA | Bacha, RUS,Cai, HX,Wang, JQ,&Pan, QJ.(2020).Atomic uranium modified graphdiyne as catalytic material for hydrogen evolution reaction: An interfacial descriptor led mechanistic study.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,45(46),24604-24614. |
| MLA | Bacha, RUS,et al."Atomic uranium modified graphdiyne as catalytic material for hydrogen evolution reaction: An interfacial descriptor led mechanistic study".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 45.46(2020):24604-24614. |
入库方式： OAI收割
来源：上海应用物理研究所
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