论文标题
关于铁电表面的幸福及其在水分离中的作用
On the happiness of ferroelectric surfaces and its role in water dissociation: the example of bismuth ferrite
论文作者
论文摘要
我们使用密度功能理论研究了铁电化极化与（001）表面的化学结构之间的相互作用如何影响该材料的表面特性和反应性。对铁电的表面行为的精确理解对于它们在催化等表面科学应用中以及它们在微电动设备中的掺入而言是必需的。使用（001）表面的表面作为模型系统，我们表明，最有力的表面几何形状是表面终止和极化方向的组合，导致了无负荷，稳定的表面。在不利的带电表面上，我们探讨了通过引入点缺陷和吸附物（例如水）提供的表面电荷的补偿机制。最后，我们提出，可以使用鞭毛铁氧体（001）的特殊表面特性通过环状偏振开关产生有效的水分分裂周期。
We investigate, using density functional theory, how the interaction between the ferroelectric polarization and the chemical structure of the (001) surfaces of bismuth ferrite influences the surface properties and reactivity of this material. A precise understanding ofthe surface behavior of ferroelectrics is necessary for their use in surface science applications such as catalysis as well as for their incorporation in microelectronic devices. Using the (001) surface of bismuth ferrite as a model system we show that the most energetically favoured surface geometries are combinations of surface termination and polarization direction that lead to uncharged, stable surfaces. On the unfavorable charged surfaces, we explore the compensation mechanisms of surface charges provided by the introduction of point defects and adsorbates, such as water. Finally, we propose that the special surface properties of bismuth ferrite (001) could be used to produce an effective water splitting cycle through cyclic polarization switching.
