Calculations based on modern approximations to density functional theory provide sufficiently accurate energetics for the calculation of thermodynamic potentials in a wide variety of systems including strongly correlated transition metal oxides. The growth in computer power means that the prediction of phase diagrams, equilibrium defect concentrations, surface structure and composition are now possible. Calculated properties provide an alternative approach to the characterisation of systems where atomistic detail is difficult to obtain from experiment alone.<br/><br/>In this talk recent progress in the theoretical characterisation of catalysts will be reviewed and its application exemplified in reports of recent work on fluourination catalysts based on aluminium trifluoride and a fuel-cell oxygen reduction catalyst based on lanthanum maganate.

Computational characterisation of catalysts in reactive environments: Phase stability, surface compostion, structure and reaction sites

255th National Meeting (2018)

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