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

TL;DR

This study uses ab-initio calculations to explore how substrate polarization influences interface composition and CO2 dissociation on ZnO/PbTiO3, proposing polarization-controlled catalytic strategies for more energy-efficient CO2 conversion.

Contribution

It reveals that substrate polarization controls interface stoichiometry and suggests dynamically tuning polarization as a novel approach to lower-energy CO2 catalytic processes.

Findings

Interface stoichiometry depends on substrate polarization.

Changing growth conditions can control interface composition.

Polarization tuning enables lower-energy CO2 conversion.

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.