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Doping of Calcium in C60 Fullerene for Enhancing CO2 Capture and N2O Transformation: A Theoretical Study

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journal contribution
posted on 08.09.2011, 00:00 by Bo Gao, Jing-xiang Zhao, Qing-hai Cai, Xiao-guang Wang, Xuan-zhang Wang
Recently, capturing or transforming greenhouse gases, such as CO2 and N2O, have attracted considerable interest from the perspective of environmental protection. In the present work, by studying CO2 and N2O adsorption on pristine and calcium (Ca)-decorated fullerenes (C60) with density functional theory (DFT) methods, we have evaluated the potential application of this C60-based complex for the capture of CO2 and transformation of N2O. The results indicate that the adsorptions of CO2 and N2O molecules on the pristine C60 are considerably weak accompanied by neglectable charge transfer. When C60 is decorated with Ca atoms, however, it is found that CO2 and N2O adsorptions on the C60 are greatly enhanced. Up to five CO2 molecules can be adsorbed on the CaC60 system due to the electrostatic interaction. For N2O molecule, it is first molecularly adsorbed on the Ca atom with the adsorption energy of −0.534 eV, followed by the N2 formation with a low barrier and high exothermicity. Moreover, when four Ca atoms are decorated on the surface of C60, the maximum number of the adsorbed CO2 molecules is 16. Our results might be useful not only to widen the potential applications of fullerene but also to provide an effective method to capture or transform greenhouse gases.