A concerted mechanism for Cl- migration in chlorapatite

M. L. Jackson; E. E. Jay; M. J. D. Rushton; R. W. Grimes

doi:10.1039/c4ta03275f

A concerted mechanism for Cl- migration in chlorapatite

M. L. Jackson
, E. E. Jay
, M. J. D. Rushton
, R. W. Grimes

Grand Challenges in Ecosystem and the Environment Initiative, Imperial College London, Silwood Park Campus, Ascot, Berkshire SL5 7PY, UK [email protected].

Allbwn ymchwil: Cyfraniad at gyfnodolyn › Erthygl › adolygiad gan gymheiriaid

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A highly anisotropic concerted vacancy mediated mechanism is identified for Cl- transport in chlorapatite. This was revealed in molecular dynamics simulations of stoichiometric and CaCl2 deficient chlorapatite. The mechanism was established within the temperature range 1000-1400 K, with an activation energy of 2.37 +/- 0.07 eV. A considerably lower activation energy is predicted in the CaCl2 deficient material, 0.54 +/- 0.16 eV, due to the availability of Cl- vacancies. The transport process involves the concerted migration of two to four Cl- ions directly along the c axis halide channel and is contrasted with the F- interstitial mechanism shown previously in fluorapatite.

Iaith wreiddiol	Anadnabyddus
Tudalennau (o-i)	16157-16164
Nifer y tudalennau	8
Cyfnodolyn	Journal of Materials Chemistry A
Cyfrol	2
Rhif cyhoeddi	38
Dynodwyr Gwrthrych Digidol (DOIs)	https://doi.org/10.1039/c4ta03275f
Statws	Cyhoeddwyd - 2014
Cyhoeddwyd yn allanol	Ie

Mynediad at Ddogfen

10.1039/c4ta03275f

Dyfynnu hyn

@article{cfc4453fcab84972bf6274cd516169ca,

title = "A concerted mechanism for Cl- migration in chlorapatite",

abstract = "A highly anisotropic concerted vacancy mediated mechanism is identified for Cl- transport in chlorapatite. This was revealed in molecular dynamics simulations of stoichiometric and CaCl2 deficient chlorapatite. The mechanism was established within the temperature range 1000-1400 K, with an activation energy of 2.37 +/- 0.07 eV. A considerably lower activation energy is predicted in the CaCl2 deficient material, 0.54 +/- 0.16 eV, due to the availability of Cl- vacancies. The transport process involves the concerted migration of two to four Cl- ions directly along the c axis halide channel and is contrasted with the F- interstitial mechanism shown previously in fluorapatite.",

author = "Jackson, \{M. L.\} and Jay, \{E. E.\} and Rushton, \{M. J. D.\} and Grimes, \{R. W.\}",

year = "2014",

doi = "10.1039/c4ta03275f",

language = "Anadnabyddus",

volume = "2",

pages = "16157--16164",

journal = "Journal of Materials Chemistry A",

issn = "2050-7488",

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TY - JOUR

T1 - A concerted mechanism for Cl- migration in chlorapatite

AU - Jackson, M. L.

AU - Jay, E. E.

AU - Rushton, M. J. D.

AU - Grimes, R. W.

PY - 2014

Y1 - 2014

N2 - A highly anisotropic concerted vacancy mediated mechanism is identified for Cl- transport in chlorapatite. This was revealed in molecular dynamics simulations of stoichiometric and CaCl2 deficient chlorapatite. The mechanism was established within the temperature range 1000-1400 K, with an activation energy of 2.37 +/- 0.07 eV. A considerably lower activation energy is predicted in the CaCl2 deficient material, 0.54 +/- 0.16 eV, due to the availability of Cl- vacancies. The transport process involves the concerted migration of two to four Cl- ions directly along the c axis halide channel and is contrasted with the F- interstitial mechanism shown previously in fluorapatite.

AB - A highly anisotropic concerted vacancy mediated mechanism is identified for Cl- transport in chlorapatite. This was revealed in molecular dynamics simulations of stoichiometric and CaCl2 deficient chlorapatite. The mechanism was established within the temperature range 1000-1400 K, with an activation energy of 2.37 +/- 0.07 eV. A considerably lower activation energy is predicted in the CaCl2 deficient material, 0.54 +/- 0.16 eV, due to the availability of Cl- vacancies. The transport process involves the concerted migration of two to four Cl- ions directly along the c axis halide channel and is contrasted with the F- interstitial mechanism shown previously in fluorapatite.

U2 - 10.1039/c4ta03275f

DO - 10.1039/c4ta03275f

M3 - Erthygl

SN - 2050-7488

VL - 2

SP - 16157

EP - 16164

JO - Journal of Materials Chemistry A

JF - Journal of Materials Chemistry A

IS - 38

ER -