Water-titanium Dioxide Modelling
by Paul Kent, National Center For Computational Sciences, Ornl/jorge Sofo, Penn State University/science Photo Library
Title
Water-titanium Dioxide Modelling
Artist
Paul Kent, National Center For Computational Sciences, Ornl/jorge Sofo, Penn State University/science Photo Library
Medium
Photograph - Photograph
Description
Water-titanium dioxide modelling. Computer model showing the structure and charge density of water (across centre) on a titanium dioxide surface (across bottom). The atoms are colour-coded: hydrogen (white), oxygen (red) and titanium (grey). The charge density (electron clouds) is purple. This 2008 model was produced from ab initio molecular dynamics calculations using the Jaguar supercomputer at Oak Ridge National Laboratory, USA. The model successfully simulated proton transfer (Grotthuss mechanism) for water in the presence of titanium dioxide, a material used as a catalyst in solar cells and fuel cells.
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October 5th, 2018
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