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Atomic-scale Understanding of the Interaction of Hydrogen (H) Atom and Carbon Monoxide (CO) Molecule on Copper-palladium (CuPd) Surface: An Application to Biomass-based Renewable Energy Source
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.
Project Code:
15639
Project Leader:
Padama, Allan Abraham B.
College:
College of Arts and Sciences
Department/Cluster:
Institute of Mathematical Sciences and Physics
Subdepartment:
Start Date:
10 August 2015
End Date:
09 July 2017
Monitor:
External
Fund Agency:
Emerging Interdisciplinary Research Grant (EIDR Program)

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