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A bifunctional two dimensional TM3(HHTP)(2) monolayer and its variations for oxygen electrode reactions

机译：双功能二维TM3（HHTP）（2）单层及其对氧电极反应的变化

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摘要

To achieve renewable energy technologies, low-cost electrocatalysts for the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER) are required to replace Pt and IrO2/RuO2 catalysts. Based on density functional theory, the catalytic activity of TM3(HHTP)(2) (2,3,6,7,10,11-hexahydroxytriphenylene) monolayer and its variations (TMX4, where TM = Fe, Co, Ni, X = O, S, Se) for bifunctional ORR/OER have been investigated. The adsorption ability is dominated by the metal center, in the order of Fe > Co > Ni while the ligand shows the minor contribution. Due to the presence of linear relations between the intermediates, the activity of TMX4 for the ORR/OER follows a dual volcano curve as a function of the OH adsorption strength. Considering the overpotential, CoO4 and CoS4 possess superior bifunctional activity, implying their promise as candidates for the oxygen electrode reaction. This systematical work may open new avenues for the development of high-performance non-PGM catalysts for practical applications of ORR and OER.
机译：为实现可再生能源技术，需要用于氧还原反应（ORR）的低成本电催化剂和氧气进化反应（OER）来替代PT和IRO2 / RUO2催化剂。基于密度函数理论，TM3（HHTP）（2）（2）（2,3,6,7,10,11-六羟基萘基）单层及其变化（TM = Fe，Co，Ni，X =的催化活性研究了双功能ORR / OER的o，S，SE）。吸附能力由金属中心为主，按照Fe> Co> Ni的顺序，而配体显示出次要贡献。由于中间体之间的线性关系存在，ORR / OER的TMX4的活性跟随双火山曲线作为OH吸附强度的函数。考虑到过势，COO4和COS4具有卓越的双功能活动，暗示其作为氧电极反应的候选者的承诺。这种系统化可以开辟新的途径，以开发高性能非PGM催化剂，用于ORR和OER的实际应用。

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  • 来源
    《RSC Advances》 |2017年第86期|共9页
  • 作者

    Xiao B. B.; Liu H. Y.; Jiang X. B.; Yu Z. D.; Jiang Q.;

  • 作者单位

    Jiangsu Univ Sci &

    Technol Sch Energy &

    Power Engn Zhenjiang 212003 Jiangsu Peoples R China;

    Jiangsu Univ Sci &

    Technol Sch Energy &

    Power Engn Zhenjiang 212003 Jiangsu Peoples R China;

    Jiangsu Univ Sci &

    Technol Sch Mat Sci &

    Engn Zhenjiang 212003 Jiangsu Peoples R China;

    Jiangsu Univ Sci &

    Technol Sch Energy &

    Power Engn Zhenjiang 212003 Jiangsu Peoples R China;

    Jilin Univ Sch Mat Sci &

    Engn Minist Educ Key Lab Automobile Mat Changchun 130022 Jilin Peoples R China;

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  • 正文语种 eng
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