Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO₂ interfaces

Abstract

Equilibrium classical molecular dynamics (MD) simulations have been performed to investigate the hydrogen-bonding kinetics of water in contact with rutile-(110), rutile-(101), rutile-(100), and anatase-(101) surfaces at room temperature (300 K). It was observed that anatase-(101) exhibits the longest-lived hydrogen bonds in terms of overall persistence, followed closely by rutile-(110). The relaxation times, defined as the integral of the autocorrelation of the hydrogen bond persistence function, were also longer for these two cases, while decay of the autocorrelation function was slower. The increased number and overall persistence of hydrogen bonds in the adsorbed water monolayers at these surfaces, particularly for anatase-(101), may serve to promote possible water photolysis activity thereon.

Keywords:

• molecular dynamics
• titania
• hydrogen bond
• water

Acknowledgements

We acknowledge useful discussions with Christian Burnham and Damian Mooney. This material is based upon works supported by Science Foundation Ireland (SFI) under grant No. [07/SRC/B1160]. We thank SFI and the Irish Centre for High-End Computing for the provision of high-performance computing facilities. The authors acknowledge the support of SSE Renewables.