Theoretical and experimental uncovering of Nb-TiO2 single atoms for NRR electrocatalysts

In this issue of Chem Catalysis, Gao et al. have devised a single-atom catalyst (SAC) based on Nb-TiO2 for the N2 reduction (NRR) to NH3 achieving a very competitive performance with those of the NRR benchmark catalysts. Notably, the employed approach is based on a rational design of the catalytic materials, where theory and experiment go hand in hand toward a sensible exploitation of all the features that play a critical role in the mechanism of reduction.