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: ジャーナルへの寄稿学術誌査読

    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.

    本文言語英語
    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
    出版ステータス出版済み - 5月 7 2009

    !!!All Science Journal Classification (ASJC) codes

    • 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

    フィンガープリント

    「Study of carbon monoxide oxidation on CeO2(111) using ultra accelerated quantum chemical molecular dynamics」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

    引用スタイル