Scaling relations of CO hydrogenation and dissociation on single metal atom doped InO catalysts with promoted oxygen vacancy sites.

In this work, we conducted a computational study on single atom doped InO catalysts with 12 transition metals (Fe-Cu, Ru-Ag, Os-Au) through density functional theory (DFT) calculations, by investigating the dissociation of H, and the dissociation and hydrogenation of CO. From the thermodynamic-kinetic scaling relationships such as Brønsted-Evans-Polanyi (BEP) and transition-state scaling (TSS) relations, we establish the descriptors for the energy barriers and improve our understanding of the synergistic catalytic effect of oxygen vacancies and single atoms. We find that the adsorption energy of the H adatom on the perfect surface can serve as an effective descriptor for the dissociation energy barrier of H on this surface, and the formation energy of the oxygen vacancy can serve as an effective descriptor for the energy barrier of CO hydrogenation to HCOO as well as the energy barrier of CO direct dissociation.