Alkali Cation Specific Adsorption onto Late-transition metal Electrodes

Open Access
Mills, Jennifer Nicole
Area of Honors:
Chemical Engineering
Bachelor of Science
Document Type:
Thesis Supervisors:
  • Michael John Janik, Thesis Supervisor
  • Themis Matsoukas, Honors Advisor
  • specific adsorption
  • alkali fuel cells
  • cation adsorption
  • electrode chemistry
The presence of alkali cations in electrolyte solutions is known to impact the rate of electrocatalytic reactions, though the mechanism of such impact is not conclusively determined. We use density functional theory (DFT) to examine the specific adsorption of alkali cations to fcc(111) electrode surfaces, as specific adsorption may block catalyst sites or otherwise impact surface catalytic chemistry. Solvation of the cation-metal surface structure was investigated using explicit water models. Computed equilibrium potentials for alkali cation adsorption suggest that alkali and alkaline earth cations will specifically adsorb onto Pt(111) and Pd(111) surfaces in the potential range of hydrogen oxidation and hydrogen evolution catalysis in alkaline solutions. This results presented in this thesis are included within “J. N. Mills, I. T. McCrum, and M. J. Janik. “Alkali cation specific adsorption onto fcc (111) transition metal electrodes” Physical Chemistry Chemical Physics 16 (2014) 13699-13707.”