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Electrochemical Ammonia Synthesis via NO Reduction on 2D-MOF.
Huang, Bin; Chen, Bibo; Zhu, Guoping; Peng, Jiahe; Zhang, Peng; Qian, Yong; Li, Neng.
Afiliación
  • Huang B; School of Chemistry, Biology and Materials Science, East China University of Technology, Nanchang, 330031, China.
  • Chen B; State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, 430070, China.
  • Zhu G; School of Chemistry, Biology and Materials Science, East China University of Technology, Nanchang, 330031, China.
  • Peng J; School of Chemistry, Biology and Materials Science, East China University of Technology, Nanchang, 330031, China.
  • Zhang P; State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, 430070, China.
  • Qian Y; State Center for International Cooperation on Designer Low-Carbon & Environmental Materials (CDLCEM), School of Materials Science and Engineering, Zhengzhou University, Zhengzhou, 450001, Henan, China.
  • Li N; School of Chemistry, Biology and Materials Science, East China University of Technology, Nanchang, 330031, China.
Chemphyschem ; 23(4): e202100785, 2022 02 16.
Article en En | MEDLINE | ID: mdl-34845837
Developing new catalysts that effectively promote electrocatalytic NO reduction (ENOR) is a very important industrial field. A two-dimensional (2D) metal-organic framework (MOF) with hexaaminobenzene (HAB) ligands (TM-HAB MOF, TM=Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru, Rh and Pd) as an electrocatalyst for ENOR was systematically explored in this work by means of well-defined density functional theory (DFT) calculations. We predicted the impact of the coordination structure of different MOFs on its catalytic performance and found that the suitable candidates are Co- and Rh-HAB MOFs due to moderate binding strength between NO and substrates. Further calculations indicated that Co-HAB MOF has the best ENOR catalytic activity with a limiting potential of - 0.26 V toward NH3 production at low NO coverage, yet NO reduction to N2 O at high NO coverage was limited due to high limiting potential. The scaling relationship with a good correlation coefficient between several electronic properties and the adsorption Gibbs free energy change of *NO (ΔG*NO ) were found, which implies that ΔG*NO can be used as a simple descriptor for screening out suitable electrocatalysts. This work offers a new paradigm for ENOR toward NH3 production under ambient conditions.
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Texto completo: 1 Bases de datos: MEDLINE Asunto principal: Estructuras Metalorgánicas Idioma: En Revista: Chemphyschem Asunto de la revista: BIOFISICA / QUIMICA Año: 2022 Tipo del documento: Article País de afiliación: China

Texto completo: 1 Bases de datos: MEDLINE Asunto principal: Estructuras Metalorgánicas Idioma: En Revista: Chemphyschem Asunto de la revista: BIOFISICA / QUIMICA Año: 2022 Tipo del documento: Article País de afiliación: China