Date of Graduation

Summer 2023


Master of Science in Chemistry


Chemistry and Biochemistry

Committee Chair

Fei Wang


In the petroleum industry, platinum is used as a catalyst in hydrogenation reactions during petroleum refining. Although platinum is extremely effective as a catalyst, it is expensive. This is an investigation into platinum and what characteristics make it so efficient, with the end goal of finding intermetallic compounds composed of base metals that are as effective in hydrogenation catalysis. The metals used in this investigation are Fe, Co, Ni, Mo, and W. The research performed here is computational and used to support and direct decisions made in the laboratory. The computation is first-principle, which is accomplished using Vienna Ab initio Simulation Packaging (VASP). VASP is used to simulate the adsorption of H2 and ethylene on the surfaces of Pt, Pd, Fe, Co, Ni, Mo, W, and binary compounds Co3Mo and Fe7Mo6. These simulations allow for the evaluation of adsorption energy, the density of states, and electronic band structures for the metal surfaces and their interactions with the molecular orbitals of H2 and ethylene. The relationship between these computational results and the catalytic performance of these metals are investigated in order to understand what characteristics in Pt’s electronic structure makes it a more effective hydrogenation catalyst. Information gained through the calculations can give insight into which characteristics are desired and could give rise to an intermetallic binary compound that is as effective in hydrogenation catalysts.


hydrogenation, adsorption, platinum catalyst, intermetallic compounds, computational chemistry, structural optimization, first principle DFT calculation

Subject Categories

Computational Chemistry | Inorganic Chemistry


© Lauren M. Sayler

Open Access