Abstract
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 of the 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 favored 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.
Highlights
Transition metal oxides occupy a prominent place in heterogeneous catalysis and are nowadays the most used industrial catalyst type
In the search of novel catalytic materials, the Sabatier principle, which states that effective catalysis occurs when the adsorption between a molecule and a surface is of intermediate strength, is a limiting factor
Our findings allow us to propose a catalytic cycle for efficient water splitting, taking advantage of the special properties of BFO (001) surfaces
Summary
Transition metal oxides occupy a prominent place in heterogeneous catalysis and are nowadays the most used industrial catalyst type. A variety of industrially relevant processes, for example, water splitting or the degradation of pollutant molecules, still lack an efficient catalyst. Charge in the layers of ferroelectric perovskites interacts with the ferroelectric polarization, and the effect of this interplay on the surface structure, is still poorly understood. We investigate this question in bismuth ferrite (BFO), a material that has a robust ferroelectric polarization at room temperature and, in the (001) direction, neighboring positively charged Bi3+O2− and negatively charged Fe3+O22− layers [see Fig. 1(a)]. It is an especially promising catalyst for applications in water remediation, water splitting, and nanoscale drug delivery.. Our findings allow us to propose a catalytic cycle for efficient water splitting, taking advantage of the special properties of BFO (001) surfaces
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