On the happiness of ferroelectric surfaces and its role in water dissociation: The example of bismuth ferrite

We investigate, using density functional theory, how the interaction between ferroelectric polarization and chemical structure of (001) surfaces bismuth ferrite influences surface properties reactivity this material. A precise understanding ofthe behavior ferroelectrics is necessary for their use in science applications such as catalysis well incorporation microelectronic devices. Using a model system we show that most energetically favoured geometries are combinations termination direction lead to uncharged, stable surfaces. On unfavorable charged surfaces, explore compensation mechanisms charges provided by introduction point defects adsorbates, water. Finally, propose special could be used produce an effective water splitting cycle through cyclic switching.