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Thermodynamics of Oxygen Chemistry on PbTiO3 and LaMnO3 (001) Surfaces
Published online by Cambridge University Press: 12 April 2011
Abstract
We present a first principles thermodynamic study of O ad-atom and vacancy formation on the AO- and BO2-terminated (001) surfaces of the PbTiO3 (PTO) and LaMnO3 (LMO) cubic perovskites. Our results show that, owing to the highly energetically unfavorable nature of O vacancy formation on these surfaces, O vacancies appear only at high temperatures and practically irrelevant low pressures on the (T, p) surface phase diagram. In contrast, effortless formation of O ad-atoms on the surfaces is encountered at practically achievable pressures and temperatures. Above room temperature and close to atmospheric pressures, we predict clean PbO and TiO2-terminated (001) PTO surfaces as the stable surface phases while partially or fully O ad-atom covered surfaces are found to be more stable for LMO. These results are consistent with the observation that LMO is far more active towards oxidation catalysis than PTO.
Keywords
- Type
- Research Article
- Information
- MRS Online Proceedings Library (OPL) , Volume 1309: Symposium EE – Solid-State Chemistry of Inorganic Materials VIII , 2011 , mrsf10-1309-ee03-23
- Copyright
- Copyright © Materials Research Society 2011