First Principle Study of Photocatalytic Activity of Graphene-Semiconductor Nanocomposites

Primary Submission Contact

Stephen Sekoulopoulos

Faculty Sponsor

Haiying He

Faculty Sponsor Email Address



Arts and Sciences


Physics and Astronomy

Document Type

Poster Presentation


Fall 10-30-2015


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)

I am a sophomore biochemistry major at Valparaiso University. I was originally a chemical physics major which gave me the strong concentration in both physics and chemistry that is required for this type of research. I have decided to focus primarily on chemistry and as it relates to biological systems in order to promote my future in the medical field. After my undergraduate studies, I plan to attend medical school in order to pursue pediatric neurosurgery.

This document is currently not available here.