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Doping effects on proton incorporation and conduction in SrZrO 3
Author(s) -
Shi Chunsheng,
Morinaga Masahiko
Publication year - 2006
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20381
Subject(s) - dopant , hydrogen , doping , activation energy , materials science , density functional theory , diffusion , proton , perovskite (structure) , fermi level , ion , atomic physics , chemistry , computational chemistry , crystallography , thermodynamics , physics , electron , optoelectronics , organic chemistry , quantum mechanics
The doping effects on the proton incorporation and protonic conductivity of perovskite‐type SrZrO 3 were investigated using the density functional theory (DFT) with the generalized gradient approximation (GGA). The optimized geometries, formation energies of hydrogen defect and activation energies for hydrogen diffusion in SrZrO 3 doped with Al, Sc, Ga, Y, Rh, In, and Yb were calculated. It was shown that the doping leads to large local distortions around hydrogen and dopant ion, affecting the protonic conduction in these oxides. The alignment of hydrogen levels varies with the dopant introduced into the SrZrO 3 . In In‐, Y‐, Sc‐, Ga‐, and Al‐doped SrZrO 3 , the H + is the lowest energy state in all the bandgap. But for Yb‐ and Rh‐doped SrZrO 3 , the H + is the lowest energy state only when the Fermi energy below 2.37 and 2.66 eV, respectively. The estimates of the activation energy show good agreement between the measured and calculated activation energies. Also, the hydrogen diffusion seems to become more difficult as the distance between hydrogen and dopant ion decreases. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 711–718, 2006