First principle quantum calculation of the hydroxylation of 2-member ring defect on the amorphous silica surfaces

This study was conducted to find out the initiation mechanism of the hydroxylation of the 2-member ring on the amorphous silica surface. To do this, ab-initio molecular dynamics simulations were performed based on the first principle quantum calculation. The results suggest that the hydroxylation is initiated through the adsorption of water molecule on the surface of acidic silicon atom. The reaction pathway, the transition state and the energy barrier of the ring opening reaction were determined using the nudged elastic band method and dimer method. The present reaction mechanism and energy barrier were quite different from the previous cluster calculations.