Modulating Electronic Structure of Ion Phthalocyanine-based Molecular Catalysts for Electrocatalytic Nitrogen Reduction: A DFT Study

The highly localized Fe d orbital in ion phthalocyanine (FePc)-based molecular catalysts significantly hindered their electrocatalytic nitrogen reduction reaction (eNRR) performance. Herein, we theoretically designed a series of FePc-based molecules...