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 journalArticlepeer-review

    26 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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