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

24 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

Fingerprint

Proton transfer
Porphyrins
Cobalt
porphyrins
Molecular dynamics
cobalt
Oxygen
molecular dynamics
protons
oxygen
Molecules
Water
Parameterization
complex systems
parameterization
water
Protons
Large scale systems
molecules
Hydrogen bonds

All Science Journal Classification (ASJC) codes

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

Cite this

Tight-binding quantum chemical molecular dynamics study on first proton transfer process of ORR catalyzed by cobalt-porphyrin complex. / Kasahara, Kota; Tsuboi, Hideyuki; Koyama, Michihisa; Endou, Akira; Kubo, Momoji; Del Carpio, Carlos A.; Miyamoto, Akira.

In: Electrochemical and Solid-State Letters, Vol. 9, No. 11, 21.09.2006.

Research output: Contribution to journalArticle

Kasahara, Kota ; Tsuboi, Hideyuki ; Koyama, Michihisa ; Endou, Akira ; Kubo, Momoji ; Del Carpio, Carlos A. ; Miyamoto, Akira. / Tight-binding quantum chemical molecular dynamics study on first proton transfer process of ORR catalyzed by cobalt-porphyrin complex. In: Electrochemical and Solid-State Letters. 2006 ; Vol. 9, No. 11.
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