Dynamics of hydrogen spillover on Pt/γ-Al2O3 catalyst surface: A quantum chemical molecular dynamics study

Farouq Ahmed; Md Khorshed Alam; Ai Suzuki; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Carlos A. Del Carpio; Momoji Kubo; Akira Miyamoto

doi:10.1021/jp903606e

Dynamics of hydrogen spillover on Pt/γ-Al₂O₃ catalyst surface: A quantum chemical molecular dynamics study

Farouq Ahmed, Md Khorshed Alam, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto

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68 Citations (Scopus)

Abstract

The hydrogen spillover mechanism has earned intensive interest in the past decades because it plays a vital role in emerging technologies for the reduction of NO_x in automobile exhausts. Hydrogen spillover arises in hydrogen-catalyzed reactions on a supported metal catalyst. In the present study, we applied quantum chemical molecular dynamics (QCMD) to investigate the mechanism of the hydrogen spillover process on a Pt/γ-Al₂O ₃ catalyst surface for the first time. The direct observation of dissociative adsorption of hydrogen and diffusion of hydrogen on a Pt/γ-Al₂O₃ catalyst surface were successfully investigated. The diffusion of the hydrogen atom in the gas phase explains the high reactivity observed in the hydrogen spillover mechanism.

Original language	English
Pages (from-to)	15676-15683
Number of pages	8
Journal	Journal of Physical Chemistry C
Volume	113
Issue number	35
DOIs	https://doi.org/10.1021/jp903606e
Publication status	Published - Sept 3 2009

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Energy(all)
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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10.1021/jp903606e

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abstract = "The 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 a supported metal catalyst. In the present study, we applied quantum chemical molecular dynamics (QCMD) to investigate the mechanism of the hydrogen spillover process on a Pt/γ-Al2O 3 catalyst surface for the first time. The direct observation of dissociative adsorption of hydrogen and diffusion of hydrogen on a Pt/γ-Al2O3 catalyst surface were successfully investigated. The diffusion of the hydrogen atom in the gas phase explains the high reactivity observed in the hydrogen spillover mechanism.",

author = "Farouq Ahmed and Alam, {Md Khorshed} and Ai Suzuki and Michihisa Koyama and Hideyuki Tsuboi and Nozomu Hatakeyama and Akira Endou and Hiromitsu Takaba and {Del Carpio}, {Carlos A.} and Momoji Kubo and Akira Miyamoto",

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T1 - Dynamics of hydrogen spillover on Pt/γ-Al2O3 catalyst surface

T2 - A quantum chemical molecular dynamics study

AU - Ahmed, Farouq

AU - Alam, Md Khorshed

AU - Suzuki, Ai

AU - Koyama, Michihisa

AU - Tsuboi, Hideyuki

AU - Hatakeyama, Nozomu

AU - Endou, Akira

AU - Takaba, Hiromitsu

AU - Del Carpio, Carlos A.

AU - Kubo, Momoji

AU - Miyamoto, Akira

PY - 2009/9/3

Y1 - 2009/9/3

N2 - The 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 a supported metal catalyst. In the present study, we applied quantum chemical molecular dynamics (QCMD) to investigate the mechanism of the hydrogen spillover process on a Pt/γ-Al2O 3 catalyst surface for the first time. The direct observation of dissociative adsorption of hydrogen and diffusion of hydrogen on a Pt/γ-Al2O3 catalyst surface were successfully investigated. The diffusion of the hydrogen atom in the gas phase explains the high reactivity observed in the hydrogen spillover mechanism.

AB - The 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 a supported metal catalyst. In the present study, we applied quantum chemical molecular dynamics (QCMD) to investigate the mechanism of the hydrogen spillover process on a Pt/γ-Al2O 3 catalyst surface for the first time. The direct observation of dissociative adsorption of hydrogen and diffusion of hydrogen on a Pt/γ-Al2O3 catalyst surface were successfully investigated. The diffusion of the hydrogen atom in the gas phase explains the high reactivity observed in the hydrogen spillover mechanism.

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Dynamics of hydrogen spillover on Pt/γ-Al₂O₃ catalyst surface: A quantum chemical molecular dynamics study

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