Two-Dimensional Hydrous Silica: Nanosheets and Nanotubes
Predicted from First-Principles Simulations
Changming Fang
Alfons Van Blaaderen
Marijn A. Van Huis
10.1021/jp512590z.s001
https://acs.figshare.com/articles/journal_contribution/Two_Dimensional_Hydrous_Silica_Nanosheets_and_Nanotubes_Predicted_from_First_Principles_Simulations/2154823
Two-dimensional (2D) hydrous silica
sheets (HSSs) and hydrous silica
nanotubes (HSNTs) have many unique properties and potential applications.
Although preparation of 2D HSSs was patented already about half a
century ago, very little is known about their structure and physical
properties. Here we predict formations of various kinds of 2D structures.
For this purpose, a first-principles study was performed using density-functional
theory (DFT) with van der Waals dispersion interaction corrections
(optB88-vdW). The uneven hydrous silica sheets and nanotubes have
a high stability and are composed of hexagonal rings. The calculations
also showed that a bilayer of anhydrous silica sheets is highly stable.
Furthermore, the formation of defects which can induce a transition
to glassy silica was investigated. The predicted high stability and
versatility of these 2D materials offer many opportunities for more
extensive developments, including doping with extrinsic elements to
functionalize the nanosheets and nanotubes. The present simulation
findings pose a challenge to experimentalists for finding useful synthesis
routes to access these novel 2D materials.
2015-06-25 00:00:00
stability
HSNT
novel 2 D materials
2 D materials offer
van der Waals dispersion interaction corrections
2 D HSSs
DFT
silica sheets
nanotube
2 D structures
formation