Molecular modeling of supported precious metal catalyst for the reduction of automobile exhaust: A quantum chemical molecular dynamics study

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

Research output: Contribution to journalConference articlepeer-review

Abstract

Two different catalytic reactions were investigated for the reduction of NOx in automobile catalyst. First one is the hydrogen spillover mechanism, which has earned intensive interest because it plays a vital role in emerging technologies for the reduction of NOx. In the present study, we applied quantum chemical molecular dynamics (QCMD) to investigate the mechanism of the hydrogen spillover process on Pt/CeO2 catalyst surface. The direct observation of dissociative adsorption of hydrogen and diffusion of hydrogen on Pt/CeO2 catalyst surface was successfully investigated. Second one is CO oxidation and NO reduction catalyzed by transition metals. This kind of surface reaction has fundamental significance and such reactions have been studied in great detail but not yet elucidate the actual mechanism by theoretical study. In this study CO oxidation and NO reduction on the Pd cluster supported on MgO(100) surface was investigated by ultra-accelerated quantum chemical molecular dynamics method.

Original languageEnglish
JournalACS National Meeting Book of Abstracts
Publication statusPublished - 2011 Aug 25
Event241st ACS National Meeting and Exposition - Anaheim, CA, United States
Duration: 2011 Mar 272011 Mar 31

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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