Hop, skip or jump? Proton transport in the CaZrO3 perovskite oxide

M S Islam; R A Davies; J D Gale

doi:10.1039/b100960p

Hop, skip or jump? Proton transport in the CaZrO3 perovskite oxide

M S Islam, R A Davies, J D Gale

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

Ab initio simulations of the CaZrO3 proton conductor predict that the transport mechanism involves proton transfer between adjacent oxygen ions (but predominantly inter-octahedra), and that the energetics of proton-dopant binding is favourable in accord with spectroscopic evidence.

Original language	English
Pages (from-to)	661-662
Number of pages	2
Journal	Chemical Communications
Issue number	7
DOIs	https://doi.org/10.1039/b100960p
Publication status	Published - 2001

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ID number: ISI:000168009700036

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10.1039/b100960p

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title = "Hop, skip or jump? Proton transport in the CaZrO3 perovskite oxide",

abstract = "Ab initio simulations of the CaZrO3 proton conductor predict that the transport mechanism involves proton transfer between adjacent oxygen ions (but predominantly inter-octahedra), and that the energetics of proton-dopant binding is favourable in accord with spectroscopic evidence.",

author = "Islam, \{M S\} and Davies, \{R A\} and Gale, \{J D\}",

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journal = "Chemical Communications",

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T1 - Hop, skip or jump? Proton transport in the CaZrO3 perovskite oxide

AU - Islam, M S

AU - Davies, R A

AU - Gale, J D

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PY - 2001

Y1 - 2001

N2 - Ab initio simulations of the CaZrO3 proton conductor predict that the transport mechanism involves proton transfer between adjacent oxygen ions (but predominantly inter-octahedra), and that the energetics of proton-dopant binding is favourable in accord with spectroscopic evidence.

AB - Ab initio simulations of the CaZrO3 proton conductor predict that the transport mechanism involves proton transfer between adjacent oxygen ions (but predominantly inter-octahedra), and that the energetics of proton-dopant binding is favourable in accord with spectroscopic evidence.

UR - https://www.scopus.com/pages/publications/20644455943

U2 - 10.1039/b100960p

DO - 10.1039/b100960p

M3 - Article

SN - 1359-7345

SP - 661

EP - 662

JO - Chemical Communications

JF - Chemical Communications

IS - 7

ER -

Hop, skip or jump? Proton transport in the CaZrO3 perovskite oxide

Abstract

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