PbTiO（001）与ZnO（11 $\bar{2}$ 0）封端：基底极化对界面组成和CO $_2$解离影响的从头算研究
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
摘要：
将CO $_2$催化转化为有用的化学品是昂贵的物理碳封存方法的有吸引力的替代方案。然而，这种方法是具有挑战性的，因为目前的化学转化方法采用高温或高压，从而增加成本并可能导致净碳正过程。本文研究了ZnO（11 $\bar{2}$ 0）/PbTiO $_3$的界面性质及其与CO $_2$、CO和O的表面相互作用。我们表明，稳定的界面的化学计量是依赖于衬底的极化，并可以通过改变生长条件进行控制。使用一个模型反应，我们证明了一个动态调整的催化方案，可以显着降低能量的方法CO $_2$转换。
英文摘要：
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.
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