화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.99, No.40, 14614-14618, 1995
Computational Studies of Protons in Perovskite-Structured Oxides
Atomistic simulation methods are used to calculate the energy required to incorporate protons into perovskite-structured oxides and to examine possible orientations of the hydroxyl group in the structure. The mechanism and energetics of proton migration in these materials are investigated by ab initio quantum mechanical cluster calculations. In particular, we calculate the energy barrier to proton transfer between two adjacent oxygen ions. We also discuss the effects of charge redistribution and lattice relaxation during proton transfer.