Theoretical studies of hydrogen spillover mechanism for developing next generation automobile catalyst: A quantum chemical molecular dynamics study

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

Research output: Contribution to journalArticlepeer-review

Abstract

Hydrogen spillover mechanism has earned intensive interest in the past decades because it plays a vital role in emerging technologies for the reduction of NOx in automobile exhausts. Hydrogen spillover arises in hydrogen-catalyzed reactions on supported metal catalyst. In the present study, we applied quantum chemical molecular dynamics (QCMD) to investigate the mechanism of the hydrogen spillover process on Pt/g-Al2O3 and on Pt/CeO2 catalyst surfaces for the first time. The direct observation of dissociative adsorption of hydrogen and diffusion of hydrogen on Pt/g-Al2O3 and Pt/CeO2 catalyst surfaces were successfully investigated. The diffusion of the hydrogen atom in the gas phase explains high reactivity observed in hydrogen spillover mechanism. The present study also indicates that the CeO2 catalyst support has the strong metal support interaction on Pt, which may enhance the metal catalyst dispersions and rate of hydrogen spillover reaction.

Original languageEnglish
JournalUnknown Journal
Publication statusPublished - 2010

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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