Structure and stability of galena (PbS) at the interface with aqueous solution: A combined embedded cluster/reaction field study

R. A. Bryce; M. A. Vincent; I. H. Hillier; R. J. Hall

doi:10.1016/S0166-1280(00)00430-9

Structure and stability of galena (PbS) at the interface with aqueous solution: A combined embedded cluster/reaction field study

R. A. Bryce, M. A. Vincent, I. H. Hillier, R. J. Hall

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

Abstract

We have explored the adsorption and reactivity of molecular water on the surface of PbS (galena) and its interface with aqueous solution, employing the recently proposed CECILIA method [E.V. Stefanovich, T.N. Truong, J. Chem. Phys. 106 (1997) 7700]. Using an embedded cluster model of the solid and including the effects of bulk water via a reaction field, our results suggest that physisorption occurs at the perfect (001) surface, with a barrier to molecular adsorption at around 5 Å above the surface. At a step defect, chemisorption of the water is found. The barrier to dissociation is increased upon inclusion of the effect of aqueous solution. Reasons for these findings are discussed. (C) 2000 Elsevier Science B.V.

Original language	English
Pages (from-to)	169-180
Number of pages	11
Journal	Journal of Molecular Structure: THEOCHEM
Volume	500
DOIs	https://doi.org/10.1016/S0166-1280(00)00430-9
Publication status	Published - 3 Apr 2000

Keywords

Chemisorption
Reaction field
Solvation
Surface defect
Surface reactivity

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10.1016/S0166-1280(00)00430-9

Cite this

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title = "Structure and stability of galena (PbS) at the interface with aqueous solution: A combined embedded cluster/reaction field study",

abstract = "We have explored the adsorption and reactivity of molecular water on the surface of PbS (galena) and its interface with aqueous solution, employing the recently proposed CECILIA method [E.V. Stefanovich, T.N. Truong, J. Chem. Phys. 106 (1997) 7700]. Using an embedded cluster model of the solid and including the effects of bulk water via a reaction field, our results suggest that physisorption occurs at the perfect (001) surface, with a barrier to molecular adsorption at around 5 {\AA} above the surface. At a step defect, chemisorption of the water is found. The barrier to dissociation is increased upon inclusion of the effect of aqueous solution. Reasons for these findings are discussed. (C) 2000 Elsevier Science B.V.",

keywords = "Chemisorption, Reaction field, Solvation, Surface defect, Surface reactivity",

author = "Bryce, {R. A.} and Vincent, {M. A.} and Hillier, {I. H.} and Hall, {R. J.}",

year = "2000",

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doi = "10.1016/S0166-1280(00)00430-9",

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TY - JOUR

T1 - Structure and stability of galena (PbS) at the interface with aqueous solution: A combined embedded cluster/reaction field study

AU - Bryce, R. A.

AU - Vincent, M. A.

AU - Hillier, I. H.

AU - Hall, R. J.

PY - 2000/4/3

Y1 - 2000/4/3

N2 - We have explored the adsorption and reactivity of molecular water on the surface of PbS (galena) and its interface with aqueous solution, employing the recently proposed CECILIA method [E.V. Stefanovich, T.N. Truong, J. Chem. Phys. 106 (1997) 7700]. Using an embedded cluster model of the solid and including the effects of bulk water via a reaction field, our results suggest that physisorption occurs at the perfect (001) surface, with a barrier to molecular adsorption at around 5 Å above the surface. At a step defect, chemisorption of the water is found. The barrier to dissociation is increased upon inclusion of the effect of aqueous solution. Reasons for these findings are discussed. (C) 2000 Elsevier Science B.V.

AB - We have explored the adsorption and reactivity of molecular water on the surface of PbS (galena) and its interface with aqueous solution, employing the recently proposed CECILIA method [E.V. Stefanovich, T.N. Truong, J. Chem. Phys. 106 (1997) 7700]. Using an embedded cluster model of the solid and including the effects of bulk water via a reaction field, our results suggest that physisorption occurs at the perfect (001) surface, with a barrier to molecular adsorption at around 5 Å above the surface. At a step defect, chemisorption of the water is found. The barrier to dissociation is increased upon inclusion of the effect of aqueous solution. Reasons for these findings are discussed. (C) 2000 Elsevier Science B.V.

KW - Chemisorption

KW - Reaction field

KW - Solvation

KW - Surface defect

KW - Surface reactivity

U2 - 10.1016/S0166-1280(00)00430-9

DO - 10.1016/S0166-1280(00)00430-9

M3 - Article

VL - 500

SP - 169

EP - 180

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

ER -

Structure and stability of galena (PbS) at the interface with aqueous solution: A combined embedded cluster/reaction field study

Abstract

Keywords

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