Nitric oxide oxidation on warped nanographene (C80H30): a DFT study
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The possible use of the recently synthesized warped nanographene C80H30 for NO oxidation by O2 molecule has been investigated using density functional theory. The reaction starts with the adsorption and dissociation of O2 molecule on the central pentagon of C80H30 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 NO2 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 C80H30 to the dissociated O atoms which makes it reactive to NO molecule. Desorption of NO2 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 C80H30 nanographene is a promising catalyst for NO removal in ambient condition.
KeywordsC80H30 DFT Warped nanographene Nitric oxide Oxidation mechanism
T. Roongcharoen and C. Sattayanon would like to thank Young Scientist and Technologist Program (YSTP), Thailand Graduate Institute of Science and Technology (TGIST) and Clean Air Flagship Project for fellowships. N. Kungwan would like to thank Thailand Research Fund (Grant no. RSA6180044) and Center of Excellence in Materials Science and Technology, Chiang Mai University for financial support. S. Namuangruk acknowledges the Thailand Research Fund (Grant no. RSA6180080) for partially support. The Graduate School, Chiang Mai University, is also acknowledged. Computation resources were provided by the National e-Science Infrastructure Consortium (http://www.e-science.in.th) and Nanoscale Simulation Laboratory (SIM) at NANOTEC.
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