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Titolo:
ESTIMATION OF THE SOLUBILITY DEPENDENCE OF ALUMINATE SALTS OF ALKALI-METALS ON ION RADII OF ALKALI-METALS BY LDF MOLECULAR-ORBITAL CALCULATIONS
Autore:
MATSUO T; KOBAYASHI K; TAGO K;
Indirizzi:
HITACHI LTD,POWER & IND SYST R&D DIV,7-2-1 OMIKA CHO HITACHI IBARAKI JAPAN HITACHI LTD,HITACHI LAB HITACHI IBARAKI JAPAN
Titolo Testata:
Journal of physical chemistry
fascicolo: 16, volume: 100, anno: 1996,
pagine: 6531 - 6542
SICI:
0022-3654(1996)100:16<6531:EOTSDO>2.0.ZU;2-7
Fonte:
ISI
Lingua:
ENG
Soggetto:
BOND-ENERGY CALCULATIONS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
24
Recensione:
Indirizzi per estratti:
Citazione:
T. Matsuo et al., "ESTIMATION OF THE SOLUBILITY DEPENDENCE OF ALUMINATE SALTS OF ALKALI-METALS ON ION RADII OF ALKALI-METALS BY LDF MOLECULAR-ORBITAL CALCULATIONS", Journal of physical chemistry, 100(16), 1996, pp. 6531-6542

Abstract

The addition of a lithium salt forms an insoluble lithium aluminate salt film on an aluminum surface, effectively preventing aluminum corrosion. Other aluminate salts of alkali metals lack this behavior, beingeasily dissolved into water. In this study, the reason for the difference in behavior is investigated by applying molecular orbital calculation to clusters of ions and molecules. The difference in solubility among aluminate salts of alkali metals is attributed to the difference in binding energy between the anion cluster and the alkali metal ion cluster with the first layer of water molecules surrounding the alkali metal ion. Calculations show that this difference of binding energy arises from the difference in the sum of the cohesive energy, the variation of the coordinate bond energy between an alkali metal ion and water molecules surrounding it, and the interaction energy between those water molecules and an anion, in a salt molecule cluster. These three factors, in turn, derive from the difference in ion radius of the alkali metals. The binding energy in lithium aluminate is about 25 kJ/mol larger than that in sodium aluminate and about 45 kJ/mol larger than inpotassium aluminate. The binding energy of antimonate salts of alkalimetals is also calculated as a second example in which the value of the ion radii causes the insolubility, to verify the explanation. Then,the binding energy in the sodium antimonate is about 5 kJ/mol larger than in the lithium antimonate, and about 15 kJ/mol larger than that in the potassium antimonate. The ratio of the lithium ion radius to thealuminum ion radius is 1.4, nearly as much as that of the sodium ion radius to the antimony ion radius. This value of ion radii ratio made the binding energy largest of the aluminate or antimonate salts.

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Documento generato il 28/11/20 alle ore 15:50:34