The materials that obey the identified scaling relations predicted in this study using Φmax computed by GC-DFT are limited by poor NRR activity and selectivity due to competition with HER. Thus, a commercially viable NRR process demands next-generation materials that break these scaling relations. In particular, superior NRR activity and selectivity may be achieved by materials with relatively weak NH3* binding but strong intermediate (e.g., N*) binding, which lie in the upper left quadrant of Figure . Weak NH3* binding is necessary as this step may become Φmax limiting at more reducing potentials. Selective stabilization of early NRR intermediates or selective destabilization of NH3* may enable this scalingrelation-breaking behavior. The GC-DFT computed ΔΦ values for adsorption of NH3* and N* can provide initial screening criteria for a high-throughput approach to identify whether candidate materials deviate from the green NH3* desorption scaling line in Figure , however promising materials will need to be evaluated using additional intermediates (e.g., *N2H, *NHNH2) to identify their Φmax.