A Computational Study of Cu-Pd for Electrochemical CO2 Reduction

Faculty Sponsor

Haiying He


Arts and Sciences


Visiting Faculty Program at Argonne National Laboratory

Presentation Type

Poster Presentation

Symposium Date

Spring 5-3-2018


In this study, copper and palladium clusters supported on defective graphene were investigated as catalysts for the electrochemical reduction of CO2 using the first-principles approach and the computational hydrogen electrode model. The limiting potential to reduce CO2 to CH4 using these metallic catalysts was determined. From this, it was determined that the palladium clusters were the best candidates. These clusters showed the lowest necessary overpotential to produce CH4 out of all the catalysts studied. Reaction pathways to produce a variety of C1 products CO, HCOOH, HCHO, CH3OH, and CH4 were studied in detail for selected systems. Results of this analysis will be presented.

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