First Principle Study of Photocatalytic Activity of Graphene-Semiconductor Nanocomposites

Faculty Sponsor

Haiying He


Arts and Sciences


Physics and Astronomy

Presentation Type

Poster Presentation

Symposium Date

Spring 4-23-2016


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.

Biographical Information about Author(s)

Stephen Sekoulopoulos is a sophomore biochemistry major and also a member of Valparaiso University's Christ College. He has a strong foundation in both chemistry and physics which gives him a strong foundation in this particular field. He hopes to attend medical school after his undergraduate studies in order to pursue pediatric neurosurgery.

This document is currently not available here.