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Titolo:
Structure and stability of galena (PbS) at the interface with aqueous solution: a combined embedded cluster/reaction field study
Autore:
Bryce, RA; Vincent, MA; Hillier, IH; Hall, RJ;
Indirizzi:
Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England Univ Manchester Manchester Lancs England M13 9PL M13 9PL, Lancs, England
Titolo Testata:
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, volume: 500, anno: 2000,
pagine: 169 - 180
SICI:
0166-1280(20000403)500:<169:SASOG(>2.0.ZU;2-T
Fonte:
ISI
Lingua:
ENG
Soggetto:
DENSITY-FUNCTIONAL THERMOCHEMISTRY; SOLID-LIQUID INTERFACES; MOLECULAR-DYNAMICS; CLUSTER-MODELS; EXACT-EXCHANGE; SURFACE; WATER; DISSOCIATION; CONTINUUM; COMPUTATION;
Keywords:
chemisorption; solvation; surface reactivity; reaction field; surface defect;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
29
Recensione:
Indirizzi per estratti:
Indirizzo: Hillier, IH Univ Manchester, Dept Chem, Oxford Rd, Manchester M13 9PL, Lancs, England Univ Manchester Oxford Rd Manchester Lancs England M13 9PL and
Citazione:
R.A. Bryce et al., "Structure and stability of galena (PbS) at the interface with aqueous solution: a combined embedded cluster/reaction field study", J MOL ST-TH, 500, 2000, pp. 169-180

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 Angstrom 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. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 04/12/20 alle ore 06:47:48