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Current research efforts on single-atom catalysts (SACs) exclusively focus onnonmetal or transition-metal atoms as active centers, while employingmain-group metal elements is seemingly excluded because their delocalizeds/p-bands are prone to yield a broadened resonance for the interaction withadsorbates. Here, we use high-throughput first-principles calculations toinvestigate the possible incorporation of Mg, Al and Ga to form graphene-basedSACs for NO reduction reaction (NORR) toward NH3. 51 SAC candidates withdifferent metal coordination environment have been computationally screenedemploying a rationally designed four-step process, yielding six SACs with highcatalytic activity and NORR selectivity. The performance is rationalized by themodulation of s/p-band filling of the main-group metals. The adsorption freeenergy of NO is identified as efficient descriptor for such SACs. Theunderlying physical mechanism is revealed and generally applicable to othermain group metal SACs. These fundamental insights extend SACs to main-groupmetal elements.

Main-Group Metal Elements as Promising Active Centers for Single-Atom Catalysts