Influence of a Confined Methanol Solvent on the Reactivity of Active Sites in UiO-66.

ABSTRACT: UiO-66, composed of Zr-oxide bricks and terephthalate linkers, is currently one of the most studied metal-organic frameworks due to its exceptional stability. Defects can be introduced in the structure, creating undercoordinated Zr atoms which are Lewis acid sites. Here, additional Brønsted sites can be generated by coordinated protic species from the solvent. In this Article, a multilevel modeling approach was applied to unravel the effect of a confined methanol solvent on the active sites in UiO-66. First, active sites were explored with static periodic density functional theory calculations to investigate adsorption of water and methanol. Solvent was then introduced in the pores with grand canonical Monte Carlo simulations, followed by a series of molecular dynamics simulations at opera

SUBMITTER: Caratelli C 

PROVIDER: S-EPMC5838511 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature