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

研究成果: Article査読

38 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)7723-7727
ページ数5
ジャーナルJournal of Physical Chemistry C
113
18
DOI
出版ステータスPublished - 2009 5月 7

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • エネルギー(全般)
  • 物理化学および理論化学
  • 表面、皮膜および薄膜

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