Modulating the electronic structure of ion phthalocyanine-based molecular catalysts for electrocatalytic nitrogen reduction: a DFT study.
Phys Chem Chem Phys
; 26(30): 20684-20689, 2024 Jul 31.
Article
in En
| MEDLINE
| ID: mdl-39041218
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.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
PCCP. Phys. chem. chem. phys. (Print)
/
PCCP. Physical chemistry chemical physics (Print)
/
Phys Chem Chem Phys
Journal subject:
BIOFISICA
/
QUIMICA
Year:
2024
Document type:
Article
Affiliation country:
China
Country of publication:
Reino Unido