Linked Life Data

20953474

Source:http://linkedlifedata.com/resource/pubmed/id/20953474

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
45
pubmed:dateCreated
2010-11-9
pubmed:abstractText
We analysed the dehydroxylation of 001, 101, and 111 ?-cristobalite surfaces using the periodic density functional theory method and established the OH density stability diagrams of these surfaces as a function of temperature and water partial pressure. Our calculations suggest that important surface reconstructions, involving SiO(2) unit migrations, are required to reach the experimentally measured values for hydroxyl coverage. Our thermochemical data, i.e., 3.7-5.2 OH nm(-2) in standard conditions and 1.4-2.6 OH nm(-2) at P = 10(-10) atm and T = 800 K, agree with the experimental values for amorphous silica and explain the trends observed, although some topological differences obviously exist between our periodic models and amorphous silica surfaces.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Dec
pubmed:issn
1463-9084
pubmed:author
pubmed:issnType
Electronic
pubmed:day
7
pubmed:volume
12
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
14930-40
pubmed:meshHeading
pubmed:year
2010
pubmed:articleTitle
Reconstruction and stability of ?-cristobalite 001, 101, and 111 surfaces during dehydroxylation.
pubmed:affiliation
Université de Lyon, ICL, Laboratoire de Chimie, Ecole Normale Supérieure de Lyon, and CNRS, Laboratoire de Chimie, ENS de Lyon, 46 Allée d'Italie, F-69046 Lyon, France. xavier.rozanska@ens-lyon.fr
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't