Tight-binding quantum chemical molecular dynamics study on first proton transfer process of ORR catalyzed by cobalt-porphyrin complex

Kota Kasahara, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

We investigated oxygen reduction reaction (ORR) dynamics catalyzed by cobalt-porphyrin using our original novel tight-binding quantum chemical molecular dynamics method. First, we determined parameters for tight-binding calculation based on first-principles parameterization. We have successfully simulated a first proton transfer process of the oxygen reduction reaction with the explicit consideration of surrounding water molecules. The transferred proton formed hydrogen bonding with a water molecule and conformational change of the OOH species was observed. It was proved that our tight-binding quantum chemical molecular dynamics method is effective for the investigation of oxygen reduction reaction dynamics in large complex system.

Original languageEnglish
JournalElectrochemical and Solid-State Letters
Volume9
Issue number11
DOIs
Publication statusPublished - Sep 21 2006

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Materials Science(all)
  • Physical and Theoretical Chemistry
  • Electrochemistry
  • Electrical and Electronic Engineering

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