Adsorption and dissociation of molecular hydrogen on Pt/CeO 2 catalyst in the hydrogen spillover process: A quantum chemical molecular dynamics study

Farouq Ahmed, Md Khorshed Alam, Ryuji Muira, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

Ultra accelerated quantum chemical molecular dynamics method (UA-QCMD) was used to study the dynamics of the hydrogen spillover process on Pt/CeO 2 catalyst surface for the first time. The direct observation of dissociative adsorption of hydrogen on Pt/CeO 2 catalyst surface as well as the diffusion of dissociative hydrogen from the Pt/CeO 2 catalyst surface was simulated. The diffusion of the hydrogen atom in the gas phase explains the high reactivity observed in the hydrogen spillover process. Chemical changes, change of adsorption states and structural changes were investigated. It was observed that parallel adsorption of hydrogen facilitates the dissociative adsorption leading to hydrogen desorption. Impact with perpendicular adsorption of hydrogen causes the molecular adsorption on the surface, which decelerates the hydrogen spillover. The present study also indicates that the CeO 2 support has strong interaction with Pt catalyst, which may cause an increase in Pt activity as well as enhancement of the metal catalyst dispersions and hence increasing the rate of hydrogen spillover reaction.

Original languageEnglish
Pages (from-to)7643-7652
Number of pages10
JournalApplied Surface Science
Volume256
Issue number24
DOIs
Publication statusPublished - 2010 Oct 1

Keywords

  • Catalyst surface
  • Hydrogen spillover
  • Quantum chemical molecular dynamics

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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