Daengngern, Rathawat

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Daengngern, Rathawat
Alternative Name
Daengngern, R.
Main Affiliation
Email
rathawat.da@kmitl.ac.th

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    Item type:Publication,
    Nitric oxide oxidation on warped nanographene (C80H30): a DFT study
    (2019-01-01)
    Roongcharoen, Thantip
    ;
    Kungwan, Nawee
    ;
    Daengngern, Rathawat
    ;
    Sattayanon, Chanchai
    ;
    Namuangruk, Supawadee
    The possible use of the recently synthesized warped nanographene C<inf>80</inf>H<inf>30</inf> for NO oxidation by O<inf>2</inf> molecule has been investigated using density functional theory. The reaction starts with the adsorption and dissociation of O<inf>2</inf> molecule on the central pentagon of C<inf>80</inf>H<inf>30</inf> with the activation energies of 24.2–26.6 kcal/mol depending on the active sites. Then, the dissociated O atoms readily oxidize NO to NO<inf>2</inf> twice. The first NO oxidation occurs with barrierless, while the second NO oxidation requires a small energy barrier of 16.0 kcal/mol. The low activation energy barrier pathway indicates high catalytic activity of this nanographene for NO oxidation. Charge analysis reveals that such high catalytic activity of nanographene is attributed to the charge transfer from the saddle-shaped C<inf>80</inf>H<inf>30</inf> to the dissociated O atoms which makes it reactive to NO molecule. Desorption of NO<inf>2</inf> product, which is the rate-limiting step of NO oxidation in some catalysts, is easily occurred in this nanographene (less than 2 kcal/mol), indicating the prevention of catalyst poisoning. This study suggests that C<inf>80</inf>H<inf>30</inf> nanographene is a promising catalyst for NO removal in ambient condition.