Designing Bifunctional Catalysts Using Density Functional Theory (DFT)

Primary Submission Contact

John-Eric Thiessen

Faculty Sponsor

Haiying He

Faculty Sponsor Email Address



Arts and Sciences



Document Type

Poster Presentation


Fall 9-12-2014


The purpose of this research is to identify and design possible catalysts for redox reactions using density functional theory (DFT). To facilitate reduction and oxidation reactions at the same time, we design catalysts that function like diodes, allowing electrons to flow one way but not the other. In doing so, we hope to lower the activation energy needed in redox reactions by allowing the electrons to flow from the species undergoing oxidation, to our catalyst, then to the species undergoing reduction. Our catalyst is made up of two parts, an M4 metal cluster that is made from an element such as Au, Cu, Co, Fe, Ni, Pd, Pt, and a graphene sheet on which it is bound. These two components act as either n-type or p-type semiconductors depending on the metal-graphene interaction, thus creating a kind of nano-diode. The results presented are preliminary and are of the optimized metal-graphene hetero-structures. We plan to examine the reaction pathways on these catalysts in our future work to determine how effective they are at catalyzing methanol oxidation.

Biographical Information about Author(s)

I am a rising junior in the Valparaiso University Department of Physics, and my interest in computational modeling stems from research that I conducted last semester. After completing a semester of research involving the use of density functional theory (DFT) I found the work to be very rewarding. In the future I would like to continue to do work in computational physics.

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