A quantum molecular dynamics study of proton conduction phenomena in BaCeO3

Münch, W.; Seifert, Gotthard; Kreuer, Klaus‐Dieter; Maier, Joachim

doi:10.1016/0167-2738(96)00229-9

Cited by 187 publications

(183 citation statements)

References 7 publications

Supporting

Mentioning

167

Contrasting

Unclassified

Order By: Relevance

“…Recently, the microscopic mechanism for proton transfer has been theoretically studied by the molecular dynamics simulations [17][18][19][20] and the first principles calculations based on the density functional theory 21) and the molecular orbital method. 22) It is shown from these calculations that the separation between the neighbouring oxygen ions fluctuate by thermal vibrations, and the shortening of the separations by the bending mode (e.g., the O-Ce-O bending mode in BaCeO 3 18) ) lowers the energetic barrier for proton transfer from one oxygen site to the adjacent site.…”

Section: )mentioning

confidence: 99%

“…22) It is shown from these calculations that the separation between the neighbouring oxygen ions fluctuate by thermal vibrations, and the shortening of the separations by the bending mode (e.g., the O-Ce-O bending mode in BaCeO 3 18) ) lowers the energetic barrier for proton transfer from one oxygen site to the adjacent site. 17,18) In views of chemical bonding, the activation energy for proton transfer maybe affected by the repulsive interaction of the proton with the metal cation such as Ce, Zr and Ti in BaCeO 3 , BaZrO 3 , SeTiO 3 and CaTiO 3 . 19) Most of previous simulations are, however, concerned with the cubic phase, but not the orthorhombic phase where protonic conduction is observed experimentally.…”

Section: )mentioning

confidence: 99%

See 1 more Smart Citation

Local Geometry and Energetics of Hydrogen in Orthorhombic SrZrO<SUB>3</SUB>

et al. 2005

View full text Add to dashboard Cite

The local geometry around hydrogen and activation energies for hydrogen transfer in undoped, Y-and Al-doped SrZrO 3 have been studied using the density functional theory under the generalized gradient approximation. It is shown that strong O-H bond is formed and orientated towards the outside of the ZrO 6 octahedron in SrZrO 3 . The hydrogen tends to approach the dopant ion in the doped oxides. It is found that large local distortion is induced around hydrogen and dopant ion, and affects the activation energy of hydrogen transfer largely. The calculated activation energies are in agreement with the experimental values in the doped oxides.

show abstract

Section: )mentioning

confidence: 99%

Section: )mentioning

confidence: 99%

Local Geometry and Energetics of Hydrogen in Orthorhombic SrZrO<SUB>3</SUB>

et al. 2005

View full text Add to dashboard Cite

show abstract

“…Still, various methods yield qualitative predictions of protons' thermodynamics in oxides [22]. Quantum mechanical treatment of the valence electrons has enabled modeling of migration of protons on a detailed level locally, and has provided our present understanding of proton rotation, and jumping, and the effect of the host lattice dynamics [23].…”

Section: Modeling Approachesmentioning

confidence: 99%

Dense Ceramic Membranes for Hydrogen Separation

Norby

Haugsrud

2007

Membranes for Energy Conversion

View full text Add to dashboard Cite

“…Using structure optimization [4][5][6][7][8][9] and molecular-dynamics approaches [10][11][12][13], the stable sites, transition states, and transition pathways of hydrogen in various perovskite oxides have been investigated. It is generally concluded from these simulation studies that the transfer step is slow compared with reorientation, and thereby rate limiting [3,7,11,13]. On the other hand, the strong redshifted OH-stretching mode in experimental infrared spectra is indicative of strong hydrogen-bond interactions, which favor fast proton transfer rather than reorientation, the latter requiring the breaking of such bonds [3].…”

mentioning

confidence: 99%