Project Contacts

For further information about this project, please contact:

• None (None)
• Dr Robert Errington (john.errington@newcastle.ac.uk)

Project Description

Modelling
To model super-basic catalyst surfaces using DFT, including silica-supported alkali-metal systems and new superbasic polyoxometalate systems (in solution and immobilised) for the study of the reaction mechanism for methyl methacrylate production

Software or Compute Methods

Gaussian and VASP