Catalytic activity, adsorption, and corrosion of titania surfaces play an important role in many industrially relevant applications including catalysis, biomaterials, and photoelectric water splitting. Accurate theoretical description of these surfaces is therefore critical to proper modelling of these phenomena. However, computational modelling of two-dimensionally periodic systems (i.e. slab models), introduces a problem since sufficiently large models must be used such that the two exposed surfaces are decoupled. Calculations on such large models (10+ layers) can be computationally costly and may become taxing to determine the point at which the energy will converge. Systematic and reproducible understanding of model size and surface energy convergence remains an active area of investigation. Without resorting to computationally expensive 10+ layer slab models, we are able to reproduce the infinite limit slab properties using a 3-point fit on models of 7 layers or less. Our mathematical model converges up to 17 times faster to the limit of the large slab models for titania surface energies, atomic displacements, and adsorption energies.

Predicting the converged limit of titania surface energies, geometries, and adsorption energies from a three-point exponential fit

255th National Meeting (2018)

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