Interface-doping modulated structural and electronic properties of two-dimensional silica supported on metal substrate

Last decade has witnessed a surge of research pertaining to ultrathin oxide films grown on metal substrate due to their unique physical properties that cannot be derived from their bulk counterparts. One prototype example is two-dimensional (2D) SiO₂ or silica, which has attracted considerable interest from physics/chemistry and materials science communities. Here, by systematic first-principles calculations, we investigate the structural and electronic properties of SiO₂/Ru(0 0 0 1) interface influenced by Al doping. We demonstrate that Al doping transforms the original van der Waals interaction to strong chemical bonding between SiO₂ and Ru(0 0 0 1), originating from the pronounced charge transfer that leads to enhanced electrostatic interaction. Interestingly, interfacial Al doping enhances the stabilization of single Au/Pt atoms adsorbed on SiO₂/Ru(0 0 0 1) and effectively tunes the charging state of the metal species, a great benefit for the realization of single-atom catalyst. These results show the great promise of chemical doping in manipulating the physical/chemical properties of supported oxide ultrathin films for practical applications.