Journal article
Ab initio charge analysis of pure and hydrogenated perovskites
Electroceramics, Fuel Cells and Solid State Chemistry Division, Risø National Laboratory for Sustainable Energy, Technical University of Denmark1
Fuel Cells and Solid State Chemistry Division, Risø National Laboratory for Sustainable Energy, Technical University of Denmark2
Risø National Laboratory for Sustainable Energy, Technical University of Denmark3
Computational Atomic-scale Materials Design, Department of Physics, Technical University of Denmark4
Department of Physics, Technical University of Denmark5
Nano-Microstructures in Materials, Materials Research Division, Risø National Laboratory for Sustainable Energy, Technical University of Denmark6
Materials Research Division, Risø National Laboratory for Sustainable Energy, Technical University of Denmark7
We present a density functional theory based Bader analysis on the charge distribution in pure and hydrogenated SrTiO3. We find the hydrogen defect carries a +0.56e charge and the OH defect carrying a +0.50e charge compared to the host oxygen. Calculations on BaNbO3, CaTiO3, and SrZrO3 support these findings.
The distribution of the remaining electronic density decays exponentially with distance to the hydrogen defect. Diffusional paths are calculated wherein the hydrogenic species retain a charge between +0.57 and +0.54e showing that hydrogen permeation cannot be viewed as consisting of virtually independent protonic and electronic transport processes. © 2011 American Institute of Physics.
| Language: | English |
|---|---|
| Publisher: | American Institute of Physics |
| Year: | 2011 |
| Pages: | 033702 |
| ISSN: | 10897550 and 00218979 |
| Types: | Journal article |
| DOI: | 10.1063/1.3536484 |
| ORCIDs: | Bonanos, Nikolaos and Vegge, Tejs |
Batterier og kulstoffri kemisk energilagring Batteries and carbon-free chemical energy storage
