First Principle Study of Photocatalytic Activity of Graphene-Semiconductor Nanocomposites
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The photocatalytic activity of graphene-semiconductor nanocomposites and their ability to effectively activate and reduce CO2 has attracted significant attention in the field of computational physics. In this work, the density functional theory has been employed to investigate the adsorption and initial activation of CO2 on ZnO nanoclusters, and subsequently on graphene-ZnO nanocomposite. Two stoichiometric clusters (ZnO)6 and (ZnO)12 were considered, and it has been found that the adsorption of the larger cluster on the graphene sheet is stronger and more favorable. In addition, (ZnO)12 exhibited one electron activation of CO2 while (ZnO)6 failed to adequately activate from its molecular O=C=O linear molecular nature. A variety of adsorption configurations of CO2 on different binding sites on ZnO will be presented and the effect of the substrate graphene will be discussed.
Sekoulopoulos, Stephen P., "First Principle Study of Photocatalytic Activity of Graphene-Semiconductor Nanocomposites" (2015). Fall Interdisciplinary Research Symposium. 43.