PbTiO$_3$(001) Capped with ZnO(11$\bar{2}$0): An Ab-Initio Study of Effect of Substrate Polarization on Interface Composition and CO$_2$ Dissociation

Abstract: Catalytic conversion of CO$_2$ into useful chemicals is an attractive alternative to expensive physical carbon sequestration methods. However, this approach is challenging because current chemical conversion methods employ high temperatures or pressures, thereby increasing cost and potentially leading to net carbon positive processes. In this paper, we examine the interface properties of ZnO(11$\bar{2}$0)/PbTiO$_3$ and its surface interaction with CO$_2$, CO and O. We show that the stoichiometry of the stable interface is dependent on the substrate polarization and can be controlled by changing the growth conditions. Using a model reaction, we demonstrate that a dynamically tuned catalysis schemes could enable significantly lower-energy approaches for CO$_2$ conversion.