The electronic structure and bonding of MAO on the SiO2 (111) hydrated surface

This work examines a polymerisation precatalyst based on methylaluminoxane (MAO) on, the silica (111) surface. The electronic structure calculations a re computed considering the beta -cristobalite structure for SiO2 and withi n the Extended Huckel Tight-Binding theory. :The density of states of Si, O and surface OH are reported before and after MAO adsorption on the silica surface. MAO is also computed freely in space as an infinite linear chain. Our results suggest that MAO is stabilised when bonded to the silica (111) surface as a result of reinforcement of all the Al-O bonds present on our m odel.