Solvation of Ti(IV) in aqueous solution under ambient and supercritical conditions

Jelle van Sijl, Neil L. Allan, Gareth R. Davies, Wim van Westrenen

Research output: Contribution to journalArticle (Academic Journal)

6 Citations (Scopus)

Abstract

We examine the structure of the hydrated Ti(IV) complex under both ambient and supercritical conditions using first-principles molecular dynamics. We find that an unanticipated fivefold coordination of Ti(IV) is favoured under ambient conditions, with rapid interconversions between square pyramidal and trigonal bipyramidal structures. At supercritical conditions the Ti coordination increases from five to six, adopting both octahedral and trigonal prismatic geometries. At 1000 K, the magnitude of the increase in the Ti to oxygen coordination number with increasing water density is similar to that of Li-O under comparable conditions. We present a detailed picture of the bonding in the hydrated Ti(IV) complex under both ambient and supercritical conditions.

Original languageEnglish
Pages (from-to)7371-7377
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number16
DOIs
Publication statusPublished - 2011

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