Although aqueous nitrate ions can be electrocatalytically reduced to value added or benign products, the impact of the electrochemical potential on key reaction steps remains poorly understood. Here, using explicit and analytical grand-canonical density functional theory, the authors investigate the potential dependence of nitrate adsorption and dissociation on pure metals and Cu-based single-atom alloys, reporting a correlation with changes in the surface normal dipole moment largely due to partial charge transfer during nitrate adsorption and N-O bond cleavage during dissociation.
- Dean M. Sweeney
- Bolton Tran
- Bryan R. Goldsmith
