Ab initio molecular dynamics simulation study of successive hydrogenation reactions of carbon monoxide producing methanol

Thi Nu Pham, Shota Ono, Kaoru Ohno

    Abstract

    Doing ab initio molecular dynamics simulations, we demonstrate a possibility of hydrogenation of carbon monoxide producing methanol step by step. At first, the hydrogen atom reacts with the carbon monoxide molecule at the excited state forming the formyl radical. Formaldehyde was formed after adding one more hydrogen atom to the system. Finally, absorption of two hydrogen atoms to formaldehyde produces methanol molecule. This study is performed by using the all-electron mixed basis approach based on the time dependent density functional theory within the adiabatic local density approximation for an electronic ground-state configuration and the one-shot GW approximation for an electronic excited state configuration.

    Original languageEnglish
    Article number144309
    JournalJournal of Chemical Physics
    Volume144
    Issue number14
    DOIs
    StatePublished - 2016 Apr 14

    Fingerprint

    Carbon monoxide
    Methanol
    Atoms
    Hydrogen
    Excited states
    Formaldehyde
    Hydrogenation
    Molecular dynamics
    Molecules
    Computer simulation
    Local density approximation
    Ground state
    Density functional theory
    Electrons

    ASJC Scopus subject areas

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

    Cite this

    Ab initio molecular dynamics simulation study of successive hydrogenation reactions of carbon monoxide producing methanol. / Pham, Thi Nu; Ono, Shota; Ohno, Kaoru.

    In: Journal of Chemical Physics, Vol. 144, No. 14, 144309, 14.04.2016.

    Research output: Contribution to journalArticle

    Pham, Thi Nu; Ono, Shota; Ohno, Kaoru / Ab initio molecular dynamics simulation study of successive hydrogenation reactions of carbon monoxide producing methanol.

    In: Journal of Chemical Physics, Vol. 144, No. 14, 144309, 14.04.2016.

    Research output: Contribution to journalArticle

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