Photocatalytic 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