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Structural and Electronic Properties of Poly-Bithiophene Linked Transition Metals for Catalysis

Santosh Koirala and Perla B. Balbuena. Chemical Engineering Department, Texas A&M University, 401 Stasney Street, Apartment No. 501, College Station, TX 77840

First-principles computational methods were used to probe the electronic structure and electronic-level interactions of poly-bithiophene linked transition metal atoms. Full geometry optimizations were performed for oligomers containing two to five bithiophene molecules, linking one to three platinum atoms, and bimetallic systems containing two bithiophene molecules linking Platinum-Nickel and Platinum-Cobalt dimers. The optimizations were followed by orbital energy and electrostatic potential analysis. The system was further analyzed for its oxygen reduction activity. The adsorption energy for O, O2 and HO2 species were calculated and the elongation of the O-O bond was investigated. These results will be used in the future to get insights for the design of polythiophene linked metal nanobeads systems for electrocatalysis.