Computational Materials for Energy Technologies
In collaboration with experimental groups at UCF, we have demonstrated that ammonium cations are more effective promoters of CO2 electroreduction (CO2RR) on Au in acidic media than Na+ and K+, achieving a 3-fold improvement in the CO2RR activity. Our Grand canonical Density Functional Theory (GC-DFT) simulations reveal that promotional effect of NH4+ cations is attributed … Read more
We have uncovered a novel mechanism for CO₂ electroreduction (CO₂RR) to Formate on bismuth electrodes, which does not require CO₂ adsorption on the electrode surface. We also demonstrated the ability to control CO₂RR selectivity (Formate vs. CO) via cation in electrolyte. Notably, the presence of non-metal cations, such as CH₃NH₃⁺, enhances CO production as compared … Read more
We have developed an efficient computational method that enables grand-canonical (GC) ab initio molecular dynamics (AIMD) simulations of the electrochemical system that tracks the dynamics of explicit solvent molecules in the presence of constant electrode potential. In particular, we have developed an SOLHYBRID model,1 an improvement of the implicit solvent model VASPSol,2, 3 that explicitly … Read more