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Single Atom-Modified Hybrid Transition Metal Carbides as Efficient Hydrogen Evolution Reaction Catalysts

机译：单原子改性的杂化过渡金属碳化物作为高效氢化反应催化剂

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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.
机译：2D过渡金属碳化物和氮化物（MXENES）是由于其金属导电，丰富的表面活性位点和高比表面积而具有氢进化反应（其）催化剂。在表面上引入单个过渡金属原子（TM）是改善MXENES性能的好方法。然而，TM在以前的理论研究中的影响聚焦在纯官能团上，并忽略了在实验中主要观察到的杂化官能化官能化。在此，探讨了她稳定的四种O / F比率稳定的杂种杂交物，Ti2CTX（T = -O，-F）的性能。 Ti2Co1.33F0.67表现出优异的催化活性，与铂金属相当。基于TI2CTX结构的近似200TM的进一步组合筛选表明RH，TI，IR和PT是最佳的TM候选，可增强对应变调制的敏感性，并降低氢气产生的激活屏障。描述符PSI用于量化她的性能，并揭示电子填充TM对抗抗抗体轨道的作用。这些发现通过对杂化功能的单缘改性的单原子改性以及具有理想的催化性质的筛选的有用描述符来提出具有高性能的可行候选者。

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  • 来源
    《Advanced Functional Materials》 |2021年第43期|2104285.1-2104285.11|共11页
  • 作者

    Gu Yitao; Wei Bo; Legut Dominik; Fu Zhongheng; Du Shiyu; Zhang Haijun; Francisco Joseph S.; Zhang Ruifeng;

  • 作者单位

    Beihang Univ Sch Mat Sci & Engn Beijing 100191 Peoples R China|Beihang Univ Ctr Integrated Computat Mat Engn Int Res Inst Multidisciplinary Sci Minist Ind & Informat Technol Beijing 100191 Peoples R China|Beihang Univ Key Lab High Temp Struct Mat & Coatings Technol Minist Ind & Informat Technol Beijing 100191 Peoples R China;

    Beihang Univ Sch Mat Sci & Engn Beijing 100191 Peoples R China|Beihang Univ Ctr Integrated Computat Mat Engn Int Res Inst Multidisciplinary Sci Minist Ind & Informat Technol Beijing 100191 Peoples R China|Beihang Univ Key Lab High Temp Struct Mat & Coatings Technol Minist Ind & Informat Technol Beijing 100191 Peoples R China;

    VSB Tech Univ Ostrava IT4Innovat 17 Listopadu 2172-15 CZ-70800 Ostrava Czech Republic;

    Beihang Univ Sch Mat Sci & Engn Beijing 100191 Peoples R China|Beihang Univ Ctr Integrated Computat Mat Engn Int Res Inst Multidisciplinary Sci Minist Ind & Informat Technol Beijing 100191 Peoples R China|Beihang Univ Key Lab High Temp Struct Mat & Coatings Technol Minist Ind & Informat Technol Beijing 100191 Peoples R China;

    Chinese Acad Sci Engn Lab Specialty Fibers & Nucl Energy Mat Ningbo Inst Mat Technol & Engn Ningbo 315201 Zhejiang Peoples R China;

    Natl United Engn Lab Biomed Mat Modificat Dezhou 251100 Shandong Peoples R China|Tongji Univ Tenth Peoples Hosp Dept Vasc & Intervent Shanghai 200072 Peoples R China;

    Univ Penn Dept Earth & Environm Sci Philadelphia PA 19104 USA|Univ Penn Dept Chem Philadelphia PA 19104 USA;

    Beihang Univ Sch Mat Sci & Engn Beijing 100191 Peoples R China|Beihang Univ Ctr Integrated Computat Mat Engn Int Res Inst Multidisciplinary Sci Minist Ind & Informat Technol Beijing 100191 Peoples R China|Beihang Univ Key Lab High Temp Struct Mat & Coatings Technol Minist Ind & Informat Technol Beijing 100191 Peoples R China;

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  • 正文语种 eng
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  • 关键词

    density functional theory; hydrogen evolution; MXenes; single-atom catalysts;

    机译：密度函数理论;氢气进化;mxenes;单原子催化剂;

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