Study of carbon monoxide oxidation on CeO2(111) using ultra accelerated quantum chemical molecular dynamics

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

doi:10.1021/jp8088963

Study of carbon monoxide oxidation on CeO₂(111) using ultra accelerated quantum chemical molecular dynamics

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

Tohoku University

Research output: Contribution to journal › Article › peer-review

38 Citations (Scopus)

Abstract

Ceria has attracted intensive interest in the past decade because of its vital role in emerging technologies for exhaust gas purification in automobiles. In this study, we have investigated the process of conversion of CO to CO ₂ via the creation of an oxygen vacancy on the ceria surface. The study was conducted using a new ultra accelerated quantum chemical molecular dynamics method. Through this simulation, we have demonstrated that a high-energy colliding CO molecule is adsorbed on the ceria, pulling up an O atom from the ceria surface to form a CO₂ molecule. This molecular dynamics simulation of CO oxidation has been carried out for the first time using quantum chemical methods.

Original language	English
Pages (from-to)	7723-7727
Number of pages	5
Journal	Journal of Physical Chemistry C
Volume	113
Issue number	18
DOIs	https://doi.org/10.1021/jp8088963
Publication status	Published - 2009 May 7

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Alam, M. K., Ahmed, F., Nakamura, K., Suzuki, A., Sahnoun, R., Tsuboi, H., Koyama, M., Hatakeyama, N., Endou, A., Takaba, H., Del Carpio, C. A., Kubo, M., & Miyamoto, A. (2009). Study of carbon monoxide oxidation on CeO₂(111) using ultra accelerated quantum chemical molecular dynamics. Journal of Physical Chemistry C, 113(18), 7723-7727. https://doi.org/10.1021/jp8088963

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abstract = "Ceria has attracted intensive interest in the past decade because of its vital role in emerging technologies for exhaust gas purification in automobiles. In this study, we have investigated the process of conversion of CO to CO 2 via the creation of an oxygen vacancy on the ceria surface. The study was conducted using a new ultra accelerated quantum chemical molecular dynamics method. Through this simulation, we have demonstrated that a high-energy colliding CO molecule is adsorbed on the ceria, pulling up an O atom from the ceria surface to form a CO2 molecule. This molecular dynamics simulation of CO oxidation has been carried out for the first time using quantum chemical methods.",

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AU - Ahmed, Farouq

AU - Nakamura, Katsuyoshi

AU - Suzuki, Ai

AU - Sahnoun, Riadh

AU - Tsuboi, Hideyuki

AU - Koyama, Michihisa

AU - Hatakeyama, Nozomu

AU - Endou, Akira

AU - Takaba, Hiromitsu

AU - Del Carpio, Carlos A.

AU - Kubo, Momoji

AU - Miyamoto, Akira

PY - 2009/5/7

Y1 - 2009/5/7

N2 - Ceria has attracted intensive interest in the past decade because of its vital role in emerging technologies for exhaust gas purification in automobiles. In this study, we have investigated the process of conversion of CO to CO 2 via the creation of an oxygen vacancy on the ceria surface. The study was conducted using a new ultra accelerated quantum chemical molecular dynamics method. Through this simulation, we have demonstrated that a high-energy colliding CO molecule is adsorbed on the ceria, pulling up an O atom from the ceria surface to form a CO2 molecule. This molecular dynamics simulation of CO oxidation has been carried out for the first time using quantum chemical methods.

AB - Ceria has attracted intensive interest in the past decade because of its vital role in emerging technologies for exhaust gas purification in automobiles. In this study, we have investigated the process of conversion of CO to CO 2 via the creation of an oxygen vacancy on the ceria surface. The study was conducted using a new ultra accelerated quantum chemical molecular dynamics method. Through this simulation, we have demonstrated that a high-energy colliding CO molecule is adsorbed on the ceria, pulling up an O atom from the ceria surface to form a CO2 molecule. This molecular dynamics simulation of CO oxidation has been carried out for the first time using quantum chemical methods.

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Study of carbon monoxide oxidation on CeO₂(111) using ultra accelerated quantum chemical molecular dynamics

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