Computational electrocatalysis: methods and fundamental applications on CO2 reduction and formic acid oxidation

Granda Marulanda, L.P.

Granda Marulanda, L.P. (2021)

Computational electrocatalysis: methods and fundamental applications on CO2 reduction and formic acid oxidation

Doctoral Thesis

This dissertation focused on computational methods based on first principles calculations using the Density Functional Theory (DFT) framework. Emphasis was laid on affordable methods that can provide a tradeoff between computational expense and accuracy. Specifically, we investigated solvation effects near the surface of the electrode, used thermodynamic cycles to compute solution-phase energies and also proposed a workflow to detect gas-phase errors on the free energies of target molecules. We used these simple methods to study complex adsorption processes at the PdMLPt(111) electrode surface. DFT and experimental studies (performed by Dr. Chen from our group) were crucial to guide the investigation forward.

Density Functional Theory

Electrocatalysis

Affordable computational methods

Formic Acid Oxidation

CO2 reduction

Pd based catalysts