TY - JOUR
T1 - Molecular modeling of supported precious metal catalyst for the reduction of automobile exhaust
T2 - 241st ACS National Meeting and Exposition
AU - Ahmed, Farouq
AU - Nagumo, Ryo
AU - Muira, Ryuji
AU - Ai, Suzuki
AU - Tsuboi, Hideyuki
AU - Hatakeyama, Nozomu
AU - Endou, Akira
AU - Takaba, Hiromitsu
AU - Kubo, Momoji
AU - Miyamoto, Akira
PY - 2011/8/25
Y1 - 2011/8/25
N2 - 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.
AB - 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.
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M3 - Conference article
AN - SCOPUS:80051868454
JO - ACS National Meeting Book of Abstracts
JF - ACS National Meeting Book of Abstracts
SN - 0065-7727
Y2 - 27 March 2011 through 31 March 2011
ER -