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Molecule-level graphdiyne coordinated transition metals as a new class of bifunctional electrocatalysts for oxygen reduction and oxygen evolution reactions.
Feng, Zhen; Li, Renyi; Ma, Yaqiang; Li, Yi; Wei, Dong; Tang, Yanan; Dai, Xianqi.
Afiliación
  • Feng Z; College of Physics, Henan Normal University, Xinxiang, Henan 453007, China. xqdai@htu.cn mayaqiang@htu.edu.cn and College of Materials Science and Engineering, Henan Institute of Technology, Xinxiang, Henan 453000, China.
  • Li R; College of Physics, Henan Normal University, Xinxiang, Henan 453007, China. xqdai@htu.cn mayaqiang@htu.edu.cn.
  • Ma Y; College of Physics, Henan Normal University, Xinxiang, Henan 453007, China. xqdai@htu.cn mayaqiang@htu.edu.cn.
  • Li Y; College of Physics, Henan Normal University, Xinxiang, Henan 453007, China. xqdai@htu.cn mayaqiang@htu.edu.cn.
  • Wei D; College of Physics, Henan Normal University, Xinxiang, Henan 453007, China. xqdai@htu.cn mayaqiang@htu.edu.cn.
  • Tang Y; Quantum Materials Research Center, College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou 450044, China. yntang2010@163.com.
  • Dai X; College of Physics, Henan Normal University, Xinxiang, Henan 453007, China. xqdai@htu.cn mayaqiang@htu.edu.cn.
Phys Chem Chem Phys ; 21(35): 19651-19659, 2019 Sep 21.
Article en En | MEDLINE | ID: mdl-31468048
Single-atom catalysts (SACs) are highly desired for maximizing the efficiency of metal atoms and can entail high selectivity and activity. Bifunctional catalysts enable higher performance and lower cost than two single-function catalysts. Supported single-atom bifunctional catalysts are therefore of great economic interest and scientific importance. Density functional theory calculations are used to design SACs, isolated transition metal anchored on graphdiyne (TM@GDY), for oxygen reduction (ORR) and oxygen evolution (OER) reactions in alkaline media. A dual-volcano plot is constructed to thoroughly describe and predict the catalytic activity toward ORR and OER processes on TM@GDY materials. The results demonstrate that GDY could provide a unique platform for synthesizing uniform SACs with high catalytic activity toward ORR and OER. The theoretical evaluations show that Ni@GDY and Pt@GDY catalysts possess comparable electrocatalytic activity for ORR and OER in alkaline media. The study not only provides deep insights into the catalytic activity of TM@GDY, but also guides the design of GDY based SACs.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2019 Tipo del documento: Article País de afiliación: China Pais de publicación: Reino Unido
Texto completo
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XML
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2019 Tipo del documento: Article País de afiliación: China Pais de publicación: Reino Unido