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Protonic defects and water incorporation in Si and Ge-based apatite ionic conductors

Research output: Contribution to Journal/Magazine › Journal article › peer-review

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Protonic defects and water incorporation in Si and Ge-based apatite ionic conductors. / Panchmatia, P. M.; Orera, A.; Kendrick, E. et al.
In: Journal of Materials Chemistry, Vol. 20, No. 14, 2010, p. 2766-2772.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Panchmatia, PM, Orera, A, Kendrick, E, Hanna, JV, Smith, ME, Slater, PR & Islam, MS 2010, 'Protonic defects and water incorporation in Si and Ge-based apatite ionic conductors', Journal of Materials Chemistry, vol. 20, no. 14, pp. 2766-2772. https://doi.org/10.1039/B924220A

APA

Panchmatia, P. M., Orera, A., Kendrick, E., Hanna, J. V., Smith, M. E., Slater, P. R., & Islam, M. S. (2010). Protonic defects and water incorporation in Si and Ge-based apatite ionic conductors. Journal of Materials Chemistry, 20(14), 2766-2772. https://doi.org/10.1039/B924220A

Vancouver

Panchmatia PM, Orera A, Kendrick E, Hanna JV, Smith ME, Slater PR et al. Protonic defects and water incorporation in Si and Ge-based apatite ionic conductors. Journal of Materials Chemistry. 2010;20(14):2766-2772. doi: 10.1039/B924220A

Author

Panchmatia, P. M. ; Orera, A. ; Kendrick, E. et al. / Protonic defects and water incorporation in Si and Ge-based apatite ionic conductors. In: Journal of Materials Chemistry. 2010 ; Vol. 20, No. 14. pp. 2766-2772.

Bibtex

@article{92b0f70933ce4466bf8541c8174605f2,
title = "Protonic defects and water incorporation in Si and Ge-based apatite ionic conductors",
abstract = "Apatite-type oxide-ion conductors have attracted considerable interest as potential fuel cell electrolytes. Atomistic modelling techniques have been used to investigate oxygen interstitial sites, protonic defects and water incorporation in three silicate and three germanate-based apatite-systems, namely La8Ba2(SiO4)(6)O-2, La-9.33(SiO4)(6)O-2, La-9.67(SiO4)(6)O-2.5, La8Ba2(GeO4)(6)O-2, La-9.33(GeO4)(6)O-2, and La-9.67(GeO4)(6)O-2.5. The simulation models reproduce the complex experimental structures for all of these systems. The interstitial defect simulations have examined the lowest energy configuration and confirm this site to be near the Si?GeO4 tetrahedra. The water incorporation calculations identify the O-H protonic site to be along the O-4 oxygen channel as seen in naturally occurring hydroxy-apatites. The results also show more favourable and exothermic water incorporation energies for the germanate based apatites. This is consistent with recent experimental work, which shows that Ge-apatites take up water more readily than the silicate analogues.",
author = "Panchmatia, {P. M.} and A. Orera and E. Kendrick and Hanna, {John V.} and Smith, {Mark E.} and Slater, {P. R.} and Islam, {M. S.}",
year = "2010",
doi = "10.1039/B924220A",
language = "English",
volume = "20",
pages = "2766--2772",
journal = "Journal of Materials Chemistry",
issn = "1364-5501",
publisher = "Royal Society of Chemistry",
number = "14",

}

RIS

TY - JOUR

T1 - Protonic defects and water incorporation in Si and Ge-based apatite ionic conductors

AU - Panchmatia, P. M.

AU - Orera, A.

AU - Kendrick, E.

AU - Hanna, John V.

AU - Smith, Mark E.

AU - Slater, P. R.

AU - Islam, M. S.

PY - 2010

Y1 - 2010

N2 - Apatite-type oxide-ion conductors have attracted considerable interest as potential fuel cell electrolytes. Atomistic modelling techniques have been used to investigate oxygen interstitial sites, protonic defects and water incorporation in three silicate and three germanate-based apatite-systems, namely La8Ba2(SiO4)(6)O-2, La-9.33(SiO4)(6)O-2, La-9.67(SiO4)(6)O-2.5, La8Ba2(GeO4)(6)O-2, La-9.33(GeO4)(6)O-2, and La-9.67(GeO4)(6)O-2.5. The simulation models reproduce the complex experimental structures for all of these systems. The interstitial defect simulations have examined the lowest energy configuration and confirm this site to be near the Si?GeO4 tetrahedra. The water incorporation calculations identify the O-H protonic site to be along the O-4 oxygen channel as seen in naturally occurring hydroxy-apatites. The results also show more favourable and exothermic water incorporation energies for the germanate based apatites. This is consistent with recent experimental work, which shows that Ge-apatites take up water more readily than the silicate analogues.

AB - Apatite-type oxide-ion conductors have attracted considerable interest as potential fuel cell electrolytes. Atomistic modelling techniques have been used to investigate oxygen interstitial sites, protonic defects and water incorporation in three silicate and three germanate-based apatite-systems, namely La8Ba2(SiO4)(6)O-2, La-9.33(SiO4)(6)O-2, La-9.67(SiO4)(6)O-2.5, La8Ba2(GeO4)(6)O-2, La-9.33(GeO4)(6)O-2, and La-9.67(GeO4)(6)O-2.5. The simulation models reproduce the complex experimental structures for all of these systems. The interstitial defect simulations have examined the lowest energy configuration and confirm this site to be near the Si?GeO4 tetrahedra. The water incorporation calculations identify the O-H protonic site to be along the O-4 oxygen channel as seen in naturally occurring hydroxy-apatites. The results also show more favourable and exothermic water incorporation energies for the germanate based apatites. This is consistent with recent experimental work, which shows that Ge-apatites take up water more readily than the silicate analogues.

U2 - 10.1039/B924220A

DO - 10.1039/B924220A

M3 - Journal article

VL - 20

SP - 2766

EP - 2772

JO - Journal of Materials Chemistry

JF - Journal of Materials Chemistry

SN - 1364-5501

IS - 14

ER -