Oxygen reduction reaction on cobalt-(6)pyrrole cluster: Density functional theory study

Adhitya G. Saputro, Febdian Rusydi, Hideaki Kasai, Hermawan K. Dipojono

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14 Citations (Scopus)

Abstract

We investigate the potential energy surface profile for various water formation reaction schemes on an unsupported cobalt-(6)pyrrole [Co-(6)Ppy] cluster in the vacuum state by density functional theory (DFT) calculations. We find that in the Co-(6)Ppy cluster, the formation of H 2O 2 is energetically not favorable. Instead of forming H 2O 2ad, the HO 2ad + H reaction forms 2OH ad or O ad + H 2O immediately. The adsorption of H 2O 2 on the Co-(6)Ppy cluster is possible only if the H 2O 2 molecule comes from or forms outside of the cluster. The formation of two OH molecules instead of H 2O 2 on the Co-(6)Ppy cluster suggests that the oxygen reduction reaction (ORR) mechanism on the unsupported Co-(6)Ppy cluster in the vacuum state prefers the direct four-electron reduction to water.

Original languageEnglish
Article number034703
JournalJournal of the Physical Society of Japan
Volume81
Issue number3
DOIs
Publication statusPublished - Mar 2012

Keywords

  • Cobalt-(6)pyrrole cluster
  • Density functional theory
  • H O formation
  • Hydrogen peroxide (H O ) adsorption
  • Oxygen reduction reaction (ORR)

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