Modulating the electronic structure of ion phthalocyanine-based molecular catalysts for electrocatalytic nitrogen reduction: a DFT study.

Wu, Ze-Yuan; Fu, Jiaju; Hu, Jin-Song

Wu, Ze-Yuan; Fu, Jiaju; Hu, Jin-Song.

Afiliación

Wu ZY; Beijing National Laboratory for Molecular Sciences (BNLMS), CAS Key Laboratory of Molecular Nanostructure and Nanotechnology, Institute of Chemistry, Chinese Academy of Sciences (CAS), Beijing 100190, China. hujs@iccas.ac.cn.
Fu J; University of Chinese Academy of Sciences, Beijing 100049, China.
Hu JS; Beijing National Laboratory for Molecular Sciences (BNLMS), CAS Key Laboratory of Molecular Nanostructure and Nanotechnology, Institute of Chemistry, Chinese Academy of Sciences (CAS), Beijing 100190, China. hujs@iccas.ac.cn.

Phys Chem Chem Phys ; 26(30): 20684-20689, 2024 Jul 31.

Article en En | MEDLINE | ID: mdl-39041218

ABSTRACT

ABSTRACT

The highly localized Fe d orbital in ion phthalocyanine (FePc)-based molecular catalysts significantly hinders their electrocatalytic nitrogen reduction reaction (eNRR) performance. Herein, we theoretically designed a series of FePc-based molecules with adjacent metal phthalocyanine sites to form an asymmetric delocalized electronic structure on Fe centers, promoting the catalytic activity and lowering the overpotential of the eNRR, as well as suppressing the hydrogen evolution reaction (HER) side reaction.

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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: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Reino Unido

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