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Full-Text Articles in Engineering
Theoretical Investigation Of Fundamental Cathode Processes In Metal-02 Batteries, Saurin Hiren Rawal
Theoretical Investigation Of Fundamental Cathode Processes In Metal-02 Batteries, Saurin Hiren Rawal
LSU Doctoral Dissertations
In this thesis we theoretically explore the different fundamental phenomena associated with metal-air batteries (where the metal can be Li, Na or K) using first principles density functional theory. We start by investigating the adsorption of the starting reactants/primary intermediates i.e. metal superoxides and superoxide anion on Au(111) and Au(211). We elucidate the influence of electric fields and the importance of including explicit solvents on the adsorption energy of these intermediates. We show that these effects are considerable and should be included for future reaction modeling of these batteries. Following this we investigate the reaction of M+ and O …
First-Principle Study On The Interaction Of Ligands With Gold And Effects On Catalytic Activities, Xun Cheng
First-Principle Study On The Interaction Of Ligands With Gold And Effects On Catalytic Activities, Xun Cheng
LSU Doctoral Dissertations
The extensive use of fossil fuels has increased the atmospheric concentration of CO2, resulting in global climate change. One way to mitigate the CO2 challenge is to convert it into useful chemicals electrocatalytically using renewable energies. Recent studies suggest that ligand-modified gold electrodes can enhance the Faradaic efficiency (FE) and selectivity of the electrochemical CO2 reduction reaction (CO2RR). This theoretical research, primarily based on density functional theory (DFT), has been carried out to understand the interactions of ligands with Au and possible effects on electrocatalytic activities. We systematically modeled and studied the adsorption of …