Functional group effects on the electrocatalytic activity of iron phthalocyanine for the ORR, OER, and HER in an aqueous medium: insights from density functional theory

Sustainable Energy & Fuels 2026

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Authors: Angappan Kausalya, Senthilkumar Lakshmipathi
DOI: 10.1039/d6se00140h
Cited by: 3
References: 52

Abstract

Density functional theory (DFT) calculations show that FePc functionalized with COOH groups, FePc(COOH) 8 , exhibits the best catalytic performance, with the lowest overpotentials for the ORR (1.16 V) and HER (0.19 V) among the studied systems.

Fields of Study & Subjects

Porphyrin and Phthalocyanine Chemistry Electrocatalysts for Energy Conversion Metal-Catalyzed Oxygenation Mechanisms

Publication details

Journal / source
Sustainable Energy & Fuels
Publisher
Royal Society of Chemistry (RSC)
Volume
10
Issue
12
Pages
3061–3074
Publication date
1 January 2026
Language
EN