14 A Theoretical Study on Proton Conduction Mechanism in BaZrO 3 Perovskite
241
Fig. 14.11 The molecular orbitals (MOs) related the conductive hydrogen 1s orbital: (a) the local
minimum in O–O diagonal path, (b) the local maximum in O–O diagonal path, (c) the minimum
along y axis
Fig. 14.12 The diagram on molecular orbital energies related the conductive hydrogen 1s orbital:
(a) the local minimum in O–O diagonal path, (b) the local maximum in O–O diagonal path, (c) the
minimum along y axis
contributions in Nyquist plot: bulk, grain boundary and electrode interface. In a
conventional ion conductivity measurement, it is assumed that the ion exists as a
part of not molecule but sole ion. However, hydrogen exists as a part of O–H bonding or O–H–O bonding rather than ion. In O–H bonding region, O–H rotation oc-
241
Fig. 14.11 The molecular orbitals (MOs) related the conductive hydrogen 1s orbital: (a) the local
minimum in O–O diagonal path, (b) the local maximum in O–O diagonal path, (c) the minimum
along y axis
Fig. 14.12 The diagram on molecular orbital energies related the conductive hydrogen 1s orbital:
(a) the local minimum in O–O diagonal path, (b) the local maximum in O–O diagonal path, (c) the
minimum along y axis
contributions in Nyquist plot: bulk, grain boundary and electrode interface. In a
conventional ion conductivity measurement, it is assumed that the ion exists as a
part of not molecule but sole ion. However, hydrogen exists as a part of O–H bonding or O–H–O bonding rather than ion. In O–H bonding region, O–H rotation oc-