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Titolo:
A THEORETICAL INVESTIGATION OF WATER-ADSORPTION ON TITANIUM-DIOXIDE SURFACES
Autore:
FAHMI A; MINOT C;
Indirizzi:
UNIV PARIS 06,CHIM ORGAN THEOR LAB,BOITE 53,BAT F642,4 PL JUSSIEU F-75252 PARIS 05 FRANCE UNIV PARIS 06,CHIM ORGAN THEOR LAB,BOITE 53,BAT F642,4 PL JUSSIEU F-75252 PARIS 05 FRANCE
Titolo Testata:
Surface science
fascicolo: 3, volume: 304, anno: 1994,
pagine: 343 - 359
SICI:
0039-6028(1994)304:3<343:ATIOWO>2.0.ZU;2-P
Fonte:
ISI
Lingua:
ENG
Soggetto:
METAL-OXIDE SURFACES; ELECTRONIC-STRUCTURE; BASIC PROPERTIES; CO ADSORPTION; HARTREE-FOCK; TIO2; RUTILE; MODEL; PSEUDOPOTENTIALS; MOLECULES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
41
Recensione:
Indirizzi per estratti:
Citazione:
A. Fahmi e C. Minot, "A THEORETICAL INVESTIGATION OF WATER-ADSORPTION ON TITANIUM-DIOXIDE SURFACES", Surface science, 304(3), 1994, pp. 343-359

Abstract

Water adsorption on various crystallographic faces of TiO2 (anatase and rutile) are calculated using a periodic Hartree-Fock method. Titanium oxide is an amphoteric compound. Water adsorbs on the acidic site, the titanium atom, and then dissociates to give hydroxyl groups. The adsorption energy is larger on the (110) face of the rutile structure than on other faces and is correlated with its very acidic sites. The OH groups are oriented to maximize hydrogen bonding. Hydrogen bonding is particularly important for molecular adsorption on the (100) face ofthe rutile structure; in this case, the molecular adsorption becomes competitive with the dissociative one. The thermodynamics of water adsorption strongly favor dissociation when singly-coordinated oxygen atoms are present on the surface as it is in a perfectly truncated anatase surface.

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Documento generato il 11/07/20 alle ore 04:47:22