Padama, Allan Abraham B.
This computational-based research investigates the interaction of hydrogen (H) and carbon monoxide (CO) molecule on copper (Cu), palladium (Pd), and CuPd surface alloys (Cu3Pd, CuPd, CuPd3) in application to biomass-to-fuel conversion. All calculations and simulations are performed by employing density functional theory based investigation - a quantum mechanical approach to understand reactions and properties of materials in atomic scale. The geometric and electronic structures and energetics concerning the CuPd surfaces and the interactions of CO and H on the surfaces are obtained. The composition of Cu in the alloy system are varied and its effect on CO and H adsorption and on their co-adsorption are determined.