Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM‐41 Mesoporous Material Simulated by Large‐scale Periodic B3LYP Calculations

Abstract

Realistic models of amorphous silica surfaces with different degrees of hydroxylation and of the MCM-41 mesoporous material are determined ab initio at the B3LYP level. Comparison with structural and vibrational experimental data confirms the validity of these models, which will be very useful for future computational studies. Detailed facts of importance to specialist readers are published as ”Supporting Information”. Such documents are peer-reviewed, but not copy-edited or typeset. They are made available as submitted by the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.