​Electronic Structure of Catalytic Surfaces

Electronic Structure of Catalytic Surfaces ​​

​Photocataly​tic conversion of CO2 to methanol and other useful hydrocarbons has been proposed as a way of addressing in part the possible problems posed by CO2 and as a means for making more efficient use of fossil fuels. Such photoreduction processes have been observed at TiO2 interfaces, but the mechanisms are not clearly understood. Computer simulations can prove valuable in elucidating the mechanisms and aid in improving the efficiency.  We are working to develop models that will allow us to study these reaction mechanisms in detail.

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