Doping of calcium in C(60) fullerene for enhancing CO(2) capture and N(2)O transformation: a theoretical study.

Recently, capturing or transforming greenhouse gases, such as CO(2) and N(2)O, have attracted considerable interest from the perspective of environmental protection. In the present work, by studying CO(2) and N(2)O adsorption on pristine and calcium (Ca)-decorated fullerenes (C(60)) with density functional theory (DFT) methods, we have evaluated the potential application of this C(60)-based complex for the capture of CO(2) and transformation of N(2)O. The results indicate that the adsorptions of CO(2) and N(2)O molecules on the pristine C(60) are considerably weak accompanied by neglectable charge transfer. When C(60) is decorated with Ca atoms, however, it is found that CO(2) and N(2)O adsorptions on the C(60) are greatly enhanced. Up to five CO(2) molecules can be adsorbed on the CaC(60) system due to the electrostatic interaction. For N(2)O molecule, it is first molecularly adsorbed on the Ca atom with the adsorption energy of -0.534 eV, followed by the N(2) formation with a low barrier and high exothermicity. Moreover, when four Ca atoms are decorated on the surface of C(60), the maximum number of the adsorbed CO(2) 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.