Trends in Single Transition Metal Atom/Oxide Support Interaction from Density Functional Theory

Supported single metal atoms offer intriguing properties as heterogeneous catalysts. Typically supported on oxide surfaces, single-atom catalysts (SACs) may offer enhanced reactivity and selectivity while allowing for perfect dispersion of the expensive active metal component. The activity and stability of these single atoms is impacted by the strength and character of their interaction with the underlying oxide support. Stronger interfacial binding between the atom and oxide support would help promote high dispersion during preparation and reduce the rate of sintering. Herein, we apply Density Functional Theory to evaluate the strength of binding between late transition metals and a series of oxide single crystal surfaces. We observe correlations between the strength of interfacial binding and the metal’s oxidation enthalpy and the support’s reducibility. We also observe metal-metal interactions between some single metal atoms and supports. We develop an empirical correlation to predict metal-support interactions strength based on the individual metal oxidation enthalpy, oxide vacancy formation energy, and metal-metal bonding parameters.