Cluster models of the dissociation of water on the surface of galena (PbS)

Kate Wright; Ian H. Hillier; David J. Vaughan; Mark A. Vincent

doi:10.1016/S0009-2614(98)01312-8

Cluster models of the dissociation of water on the surface of galena (PbS)

Kate Wright^*, Ian H. Hillier, David J. Vaughan, Mark A. Vincent

^*Corresponding author for this work

UMIST

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Abstract

Cluster models have been used to investigate the reaction of water on the surface of PbS (galena). The results from both semi-empirical and ab initio levels of theory suggest that on a perfect {001} surface, water is a stable species and dissociation does not occur. However, at a small step-like feature the reaction PbS+H₂O→Pb(OH)⁺+HS^- is exothermic with a sufficiently low barrier that a facile reaction occurs at ambient temperature.

Original language	English
Pages (from-to)	527-531
Number of pages	5
Journal	Chemical Physics Letters
Volume	299
Issue number	6
DOIs	https://doi.org/10.1016/S0009-2614(98)01312-8
Publication status	Published - 22 Jan 1999

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title = "Cluster models of the dissociation of water on the surface of galena (PbS)",

abstract = "Cluster models have been used to investigate the reaction of water on the surface of PbS (galena). The results from both semi-empirical and ab initio levels of theory suggest that on a perfect {001} surface, water is a stable species and dissociation does not occur. However, at a small step-like feature the reaction PbS+H2O→Pb(OH)++HS- is exothermic with a sufficiently low barrier that a facile reaction occurs at ambient temperature.",

author = "Kate Wright and Hillier, {Ian H.} and Vaughan, {David J.} and Vincent, {Mark A.}",

note = "Funding Information: We thank the EPSRC for support. KW would also like to thank the Royal Society for funding under their University Research Fellowship scheme. ",

year = "1999",

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T1 - Cluster models of the dissociation of water on the surface of galena (PbS)

AU - Wright, Kate

AU - Hillier, Ian H.

AU - Vaughan, David J.

AU - Vincent, Mark A.

N1 - Funding Information: We thank the EPSRC for support. KW would also like to thank the Royal Society for funding under their University Research Fellowship scheme.

PY - 1999/1/22

Y1 - 1999/1/22

N2 - Cluster models have been used to investigate the reaction of water on the surface of PbS (galena). The results from both semi-empirical and ab initio levels of theory suggest that on a perfect {001} surface, water is a stable species and dissociation does not occur. However, at a small step-like feature the reaction PbS+H2O→Pb(OH)++HS- is exothermic with a sufficiently low barrier that a facile reaction occurs at ambient temperature.

AB - Cluster models have been used to investigate the reaction of water on the surface of PbS (galena). The results from both semi-empirical and ab initio levels of theory suggest that on a perfect {001} surface, water is a stable species and dissociation does not occur. However, at a small step-like feature the reaction PbS+H2O→Pb(OH)++HS- is exothermic with a sufficiently low barrier that a facile reaction occurs at ambient temperature.

UR - http://www.scopus.com/inward/record.url?scp=0001425264&partnerID=8YFLogxK

U2 - 10.1016/S0009-2614(98)01312-8

DO - 10.1016/S0009-2614(98)01312-8

M3 - Article

AN - SCOPUS:0001425264

SN - 0009-2614

VL - 299

SP - 527

EP - 531

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 6

ER -

Cluster models of the dissociation of water on the surface of galena (PbS)

Abstract

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