Study of Carbon Monoxide Oxidation on CeO2(111) Using Ultra Accelerated Quantum Chemical Molecular Dynamics

被引：32

作者：

Alam, Md. Khorshed ^{[1
]}

Ahmed, Farouq ^{[1
]}

Nakamura, Katsuyoshi ^{[1
]}

Suzuki, Ai ^{[4
]}

Sahnoun, Riadh ^{[2
]}

Tsuboi, Hideyuki ^{[1
]}

Koyama, Michihisa ^{[2
]}

Hatakeyama, Nozomu ^{[1
]}

Endou, Akira ^{[1
]}

Takaba, Hiromitsu ^{[2
]}

Del Carpio, Carlos A. ^{[1
]}

Kubo, Momoji ^{[3
]}

Miyamoto, Akira ^{[1
,2
,4
]}

机构：

[1] Tohoku Univ, Dept Appl Chem, Sendai, Miyagi 9808579, Japan

[2] Tohoku Univ, Dept Chem Engn, Sendai, Miyagi 9808579, Japan

[3] Tohoku Univ, Fracture & Reliabil Res Inst, Grad Sch Engn, Sendai, Miyagi 9808579, Japan

[4] Tohoku Univ, New Ind Creat Hatchery Ctr, Sendai, Miyagi 9808579, Japan

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2009年 / 113卷 / 18期

关键词：

CERIA SURFACES; CO ADSORPTION; OXYGEN; CEO2;

D O I：

10.1021/jp8088963

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 CO2 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.

引用

页码：7723 / 7727

页数：5

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