Quantum-chemical insights into the design of molecule-modified Pt catalysts for the oxygen reduction reaction

Physical Chemistry Chemical Physics 2026 Open access

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Authors: Kohei Tada, Shoma Kinugawa, Shin‐ichi Yamazaki, Yukichika Kitano, Yasutaka Kitagawa, Masafumi Asahi, Yoshihiro Chida, Tsutomu Ioroi
DOI: 10.1039/d6cp00348f
Cited by: 1
References: 36

Abstract

The present study provides insights into the rational design of molecular modifiers for oxygen reduction reaction (ORR) catalysts, which are of significant societal interest. Specifically, (1) the strength of modifier-Pt interactions and ORR activity have a volcano-shaped correlation, and (2) the strength is explained using the HOMO of the modifier. These are derived from the coordination bond affinity between the organic modifier and Pt.

Fields of Study & Subjects

Electrocatalysts for Energy Conversion Molecular Junctions and Nanostructures Metal-Catalyzed Oxygenation Mechanisms

Publication details

Journal / source
Physical Chemistry Chemical Physics
Publisher
Royal Society of Chemistry (RSC)
Volume
28
Issue
18
Pages
11028–11033
Publication date
1 January 2026
Language
EN