Single Atom-Modified Hybrid Transition Metal Carbides as Efficient Hydrogen Evolution Reaction Catalysts
文献类型：期刊论文
| 作者 | Gu, Yitao; Wei, Bo; Legut, Dominik; Fu, Zhongheng; Du, Shiyu; Zhang, Haijun; Francisco, Joseph S.; Zhang, Ruifeng |
| 刊名 | ADVANCED FUNCTIONAL MATERIALS
 |
| 出版日期 | 2021 |
| 卷号 | 31期号:43 |
| 关键词 | HIGHLY-ACTIVE CATALYSTS MOLYBDENUM CARBIDE OXYGEN REDUCTION MXENE FUNCTIONALIZATION ADSORPTION MECHANISM GRAPHENE PHASE LAYER |
| 英文摘要 | 2D transition metal carbides and nitrides (MXenes) are promising hydrogen evolution reaction (HER) catalysts owing to their metallic conductivity, abundant surface active sites, and high specific surface area. The introduction of a single transition metal atom (TM) at the surface is a good way to improve the HER performance of MXenes. However, the effect of TM on MXenes in previous theoretical studies focused on pure functional groups, and ignored the hybrid-functionalized ones, which are mostly observed in experiments. Herein, the HER performance of four O/F ratios stable hybrids MXenes, Ti2CTx (T = -O, -F), is explored. Ti2CO1.33F0.67 exhibits superior HER catalytic activity, comparable to that of platinum metals. Further combinatorial screening of approximate to 200 TMs based on Ti2CTx structures suggests that Rh, Ti, Ir, and Pt are optimal TM candidates that enhance the sensitivity to strain modulation and reduce the activation barrier for hydrogen generation. A descriptor psi is used to quantify HER performance and reveals the role of the electron filling of TM to the antibonding orbitals. These findings propose feasible candidates with high HER performance through single-atom modification for hybrid-functional MXenes, and a useful descriptor to screen for MXenes with desirable catalytic properties. |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/21582]  |
| 专题 | 2021专题_期刊论文 |
| 作者单位 | 1.Zhang, RF (corresponding author), Beihang Univ, Key Lab High Temp Struct Mat & Coatings Technol, Minist Ind & Informat Technol, Beijing 100191, Peoples R China. 2.Zhang, RF (corresponding author), Beihang Univ, Ctr Integrated Computat Mat Engn, Int Res Inst Multidisciplinary Sci, Minist Ind & Informat Technol, Beijing 100191, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Gu, Yitao,Wei, Bo,Legut, Dominik,et al. Single Atom-Modified Hybrid Transition Metal Carbides as Efficient Hydrogen Evolution Reaction Catalysts[J]. ADVANCED FUNCTIONAL MATERIALS,2021,31(43). |
| APA | Gu, Yitao.,Wei, Bo.,Legut, Dominik.,Fu, Zhongheng.,Du, Shiyu.,...&Zhang, Ruifeng.(2021).Single Atom-Modified Hybrid Transition Metal Carbides as Efficient Hydrogen Evolution Reaction Catalysts.ADVANCED FUNCTIONAL MATERIALS,31(43). |
| MLA | Gu, Yitao,et al."Single Atom-Modified Hybrid Transition Metal Carbides as Efficient Hydrogen Evolution Reaction Catalysts".ADVANCED FUNCTIONAL MATERIALS 31.43(2021). |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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