TY - JOUR

T1 - Ab initio charge analysis of pure and hydrogenated perovskites

A1 - Bork,Nicolai Christian

A1 - Bonanos,Nikolaos

A1 - Rossmeisl,Jan

A1 - Vegge,Tejs

AU - Bork,Nicolai Christian

AU - Bonanos,Nikolaos

AU - Rossmeisl,Jan

AU - Vegge,Tejs

PB - American Institute of Physics

PY - 2011

Y1 - 2011

N2 - 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.

AB - 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.

KW - Batteries and carbon-free chemical energy storage

KW - Batterier og kulstoffri kemisk energilagring

U2 - 10.1063/1.3536484

DO - 10.1063/1.3536484

JO - Journal of Applied Physics

JF - Journal of Applied Physics

SN - 0021-8979

IS - 3

VL - 109

SP - 033702

ER -