Activity and Selectivity Trends in Electrocatalytic Nitrate Reduction on Transition Metals

Electrocatalytic reduction is a promising approach to remediate nitrate (NO3–), one of the world’s most widespread water pollutants. In the present work, we elucidate activity and selectivity trends of transition metals for electrocatalytic nitrate reduction to benign or value-added products such as N2 and NH3. Using density functional theory (DFT) calculations, we find that the adsorption strengths of oxygen and nitrogen atoms act as descriptors for the overall activity and selectivity of nitrate reduction electrocatalysts. Nitrate reduction rates, volcano plots, surface species coverages, and the degree of rate control were predicted for transition metal electrocatalysts as a function of applied potential…

• UO
  University of Michigan
• MU
  MCubed, University of Michigan