Multi-Theory Comparisons of Molecular Simulation Approaches to TiO₂/H₂O Interfacial Systems

D O'Carroll and NJ English, CRYSTALS, 13, 1122 (2023).

DOI: 10.3390/cryst13071122

Herein, we present molecular dynamics analyses of systems containing TiO2 interfaces with water, simulated using empirical forcefields (FF), Density-Functional Tight-Binding (DFTB), and Density-Functional Theory (DFT) methodologies. The results and observed differences between the methodologies are discussed, with the aim of assessing the suitability of each methodology for performing molecular dynamics simulations of catalytic systems. Generally, well-parameterised forcefield MD outperforms the other methodologies-albeit, at the expense of neglecting certain qualitative behaviours entirely. DFTB represents an attractive compromise method, and has the potential to revolutionise the field of molecular dynamics in the near future due to advances in generating parameters.

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