The behaviour of protons in oxides

In this presentation, we have described how important questions concerning the behaviour of protons in oxides may be addressed using computer simulation techniques that have been interfaced with a proper quantum mechanical treatment of the structure in the vicinity of the hydrogen ion. We have elucidated details of the structural incorporation of OH groups, both in the presence and absence of cation vacancies and shown how far these are consistent with the reaction mechanisms proposed by Freund