Abstract
A first-principles molecular dynamics simulation study was carried out to investigate the structural features of Ti4+ in aqueous sulfuric acid. Ti4+ forms several stoichiometric compounds in aqueous sulfuric acid, the identity and structural information details of which have been the subject of numerous studies. Three stoichiometric compounds of Ti4+ in aqueous sulfuric acid were found in the simulations, namely, [Ti=O(OH)2(H2O)3], [Ti(OH)2(H2O)2SO4], and [Ti2O2(H2O)5(OH)2SO4]. The results indicated that HSO4− formed a complex with the Ti ion by releasing its proton, which implies that such a coordination increases the proton concentration in the solution. The multinuclear complex was formed in our simulation conditions (concentration: 1M Ti4+ and temperature: 353 K); the result supports the interpretation of a previous experimental study.
Highlights
INTRODUCTIONThe structure of Ti4+ in aqueous sulfuric acid has been attracting much interest because TiO2 has diverse industrial applications and is usually produced through precipitation from this solution.[1,2]
The structure of Ti4+ in aqueous sulfuric acid has been attracting much interest because TiO2 has diverse industrial applications and is usually produced through precipitation from this solution.[1,2]numerous studies have investigated the structural aspects of Ti4+ dissolved in aqueous sulfuric acid or aqueous solutions.[3–8]despite these investigations, its structural features still remain controversial
Structural features of the solutions can be detailed by computing the radial distribution function (RDF) from the trajectory
Summary
The structure of Ti4+ in aqueous sulfuric acid has been attracting much interest because TiO2 has diverse industrial applications and is usually produced through precipitation from this solution.[1,2]. Numerous studies have investigated the structural aspects of Ti4+ dissolved in aqueous sulfuric acid or aqueous solutions.[3–8]. Some studies reported the existence of multinuclear complexes that include a –Ti–O–Ti– moiety,[4,8] and another study reported that Ti4+ exists in aqueous sulfuric acid as a mononuclear complex.[3] Another interesting aspect of the Ti4+ ion structure in aqueous sulfuric acid solution is that Ti4+ has been used as an electrolyte in redox flow batteries (RFBs). To understand the mechanism regarding the inhibition of MnO2 precipitation formation due to Ti4+, information on the local structural features of Ti4+ dissolved in aqueous sulfuric acid is important. To gain insights into the controversial structural aspects of Ti4+ in aqueous sulfuric acid, a first-principles molecular dynamics (MD) simulation was performed. We report the results of first-principles MD simulations aimed at the investigation on the structural features of Ti4+ in aqueous sulfuric acid
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