Structure and Dynamics of Liquid Water on Metal Oxide Surfaces

Water - metal oxide interfaces play a key role in several technologically important processes, such as water purification and renewable energy generation. An atomistic dynamical picture of surfaces in real solvent environments can be properly captured by the integration of density functional theory (DFT) and molecular dynamics (MD). Recently, a novel density functional, SCAN,¹ predicted liquid water in good agreement with experiment at a feasible computational cost² , overcoming the difficulties of previous DFT studies. Here, we used the SCAN functional to investigate the structure and dynamics of liquid water close to the surface of anatase TiO₂, a prototypical metal oxide photocatalyst. We obtained not only a more accurate picture of liquid water at a metal oxide surface, but also an assessment of the limitations of current DFT functionals for the description of interfacial liquid water.

References
[1] Sun, J., Ruzsinszky, A. & Perdew, J. P. Phys. Rev. Lett. 115, 36402 (2015).
[2] Chen, M. et al. Proc. Natl. Acad. Sci. U.S.A. 114, 10846-10851 (2017).