Penn State Science
Contact Information
Graphene on Silica
O Diffusion on Graphene
Variable range hopping
Water/Metal Oxides
Proton Conductivity
Reactivity Mapping
main image
Water molecules at liquid density in a slab surrundered by TiO2(110)

We are trying to understand the dynamics and reactivity of water and ions in solution on the surface of metal oxides. The liquid region close to the surface, called electrical double layer, is formed by a complex interplay of electrostatics, van der Waals forces, and quantum effects. A better understanding of this region impacts nanoparticle synthesis and self assembly, heterogeneous catalysis, ion conduction, migration of contaminants in rivers, fuel cell operation, and many other applications of industrial, environmental, or biological relevance.

We are in particular interested on the surface of titania - not the largest moon of Uranus but the mineral TiO2. The subsections describe different studies that we have done or that we are currently doing in this area.

This research area provides opportunities for undergraduate research.


«  2008 · 2009 · 2011 · 2012 · 2014 · All
H. Wang, M. Dellostritto, N. Kumar, P. R. C. Kent, A. Kolesnikov, J. Kubicki, D. J. Wesolowski and J. O. Sofo, "Vibrational Density of States of Strongly H-Bonded Interfacial Water: Insights from Inelastic Neutron Scattering and Theory," J. Phys. Chem. C 118, 10805 – 10813 (2014)
D. J. Wesolowski, J. O. Sofo, A. V. Bandura, Z. Zhang, E. Mamontov, M. Predota, N. Kumar, J. Kubicki, P. R. C. Kent, L. Vlcek, M. L. Machesky, P. Fenter, P. T. Cummings, L. M. Anovitz, A. A. Skelton and J. Rosenqvist, "Comment on “Structure and dynamics of liquid water on rutile TiO2(110)”," Phys. Rev. B 85, 167401 (2012)
J. Kubicki, J. O. Sofo, A. A. Skelton and A. V. Bandura, "A New Hypothesis for the Dissolution Mechanism of Silicates," J. Phys. Chem. C 116, 17479 – 17491 (2012)
N. Kumar, P. R. C. Kent, A. V. Bandura, J. Kubicki, D. J. Wesolowski, D. R. Cole and J. O. Sofo, "Faster Proton Transfer Dynamics of Water on SnO2 Compared to TiO2," J. Chem. Phys. 134, 044706 (2011)
A. V. Bandura, J. O. Sofo and J. Kubicki, "Adsorption of Zn2+ on the (110) surface of TiO2 (rutile): A density functional molecular dynamics study," J. Phys. Chem. C 115, 9608 – 9614 (2011)
A. V. Bandura, J. Kubicki and J. O. Sofo, "Periodic DFT Study of Water Adsorption on the alpha-Quartz (101) Surface," J. Phys. Chem. C 115, 5756 – 5766 (2011)
N. Kumar, S. Neogi, J. O. Sofo, P. R. C. Kent, A. V. Bandura and J. Kubicki, "Hydrogen bonds and vibrations of water on (110) rutile," Geochim. Cosmochim. Acta 73, A705 – A705 (2009)
D. J. Wesolowski, A. V. Bandura, P. T. Cummings, P. Fenter, J. Kubicki, S. Lvov, M. L. Machesky, E. Mamontov, M. Predota, M. Ridley, J. Rosenqvist, J. O. Sofo, L. Vlcek and Z. Zhang, "Atomistic origins of mineral-water interfacial phenomena and their relation to surface complexation models," Geochim. Cosmochim. Acta 73, A1429 – A1429 (2009)
N. Kumar, S. Neogi, P. R. C. Kent, A. V. Bandura, J. Kubicki, D. R. Cole, D. J. Wesolowski and J. O. Sofo, "Hydrogen Bonds and Vibrations of Water on (110) Rutile," J. Phys. Chem. C 113, 13732 – 13740 (2009)
M. L. Machesky, M. Predota, D. J. Wesolowski, L. Vlcek, P. T. Cummings, J. Rosenqvist, M. Ridley, J. Kubicki, A. V. Bandura, N. Kumar and J. O. Sofo, "Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Revised MUSIC Model Framework," Langmuir 24, 12331 – 12339 (2008)
A. V. Bandura, J. O. Sofo and J. Kubicki, "Comparison of the multilayer adsorption of H2O on the (110) surfaces of TiO2 and SnO2 with rutile structure," J. Phys. Chem. B 112, 11616 – 11624 (2008)
J. Kubicki, A. V. Bandura and J. O. Sofo, "Comparison of TiO2 and SnO2 (100) and (110) hydrated surfaces via molecular modeling," Geochim. Cosmochim. Acta 71, A529 – A529 (2007)
A. V. Bandura, J. O. Sofo and J. Kubicki, "Derivation of Force Field Parameters for SnO2-H2O Surface Systems from Plane-Wave Density Functional Theory Calculations," J. Phys. Chem. B 110, 8386 – 8397 (2006)
Z. Zhang, P. Fenter, S. D. Kelly, J. G. Catalano, A. V. Bandura, J. Kubicki, J. O. Sofo, D. J. Wesolowski, M. L. Machesky, N. C. Sturchio and M. J. Bedzyk, "Structure of hydrated Zn2+ at the rutile TiO2 (110)-aqueous solution interface: Comparison of X-ray standing wave, X-ray absorption spectroscopy, and density functional theory results," Geochim. Cosmochim. Acta 70, 4039 – 4056 (2006)
J. O. Sofo : Water on the Surface of Metal Oxides