Main-group metal elements as promising active centers for single-atom catalyst toward nitric oxide reduction reaction

Abstract Current research efforts on single-atom catalysts (SACs) exclusively focus nonmetal or transition-metal atoms as active centers, while employing main-group metal elements is seemingly excluded because their delocalized s/p-bands are prone to yield a broadened resonance for the interaction with adsorbates. Here, we use high-throughput first-principles calculations investigate possible incorporation of Mg, Al, and Ga form graphene-based SACs NO reduction reaction (NORR) toward NH 3 . 51 SAC candidates different coordination environments have been computationally screened rationally designed four-step process, yielding six high catalytic activity NORR selectivity. The performance rationalized by modulation s/p-band filling metals. adsorption free energy identified an efficient descriptor such SACs. underlying physical mechanism revealed generally applicable other main group These fundamental insights extend elements.