Atomic‐Scale Understanding of Selectivity Control in Nitrate Reduction on Cu(100) Under Acidic and Alkaline Conditions

< 0.1 V), whereas under alkaline conditions at comparable potentials, nitrite and hydroxylamine dominate. These findings are consistent with experimentally reported potential- and pH-dependent selectivity trends and suggest that the approach provides a general computational framework for modeling pH-dependent electrocatalytic reactions and predicting potential-dependent selectivity.