Derivation of force field parameters for TiO2 - H2O systems from ab initio calculations

Authors :: Bandura, A.V.
Kubicki, J.D.
Source :: Journal of Physical Chemistry B. Oct 9, 2003, Vol. 107 Issue 40, p11072, 10 p.
Publication Year :: 2003
Abstract: Periodic (CASTEP and Dmol(super 3)) and cluster (Gaussian 98 and DMol(super 3)) ab initio calculations are carried out to develop force field parameters for the system Ti-O-H to model TiO2-H2O interfaces. The H-bond length between an adsorbed water molecule and the neighboring bridging oxygen is approximately 1.8 angstroms.

Subjects :: Hydrogen bonding -- Analysis
Surface chemistry -- Research
Titanium dioxide -- Chemical properties
Titanium dioxide -- Research
Chemicals, plastics and rubber industries

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