Campus Units

Chemistry, Physics and Astronomy, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

9-25-2020

Journal or Book Title

The Journal of Chemical Physics

Volume

153

Issue

12

First Page

124708

DOI

10.1063/5.0021317

Abstract

We compare the surface structure of linear nanopores in amorphous silica (a-SiO2) for different versions of “pore drilling” algorithms (where the pores are generated by the removal of atoms from the preformed bulk a-SiO2) and for “cylindrical resist” algorithms (where a-SiO2 is formed around a cylindrical exclusion region). After adding H to non-bridging O, the former often results in a moderate to high density of surface silanol groups, whereas the latter produces a low density. The silanol surface density for pore drilling can be lowered by a final dehydroxylation step, and that for the cylindrical resist approach can be increased by a final hydroxylation step. In this respect, the two classes of algorithms are complementary. We focus on the characterization of the chemical structure of the pore surface, decomposing the total silanol density into components corresponding to isolated and vicinal mono silanols and geminal silanols. The final dehyroxylation and hydroxylation steps can also be tuned to better align some of these populations with the target experimental values.

Comments

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Han, Yong, Igor I. Slowing, and James W. Evans. "Surface structure of linear nanopores in amorphous silica: Comparison of properties for different pore generation algorithms." The Journal of Chemical Physics 153, no. 12 (2020): 124708, and may be found at DOI: 10.1063/5.0021317. Posted with permission.

Copyright Owner

Author(s)

Language

en

File Format

application/pdf

Available for download on Saturday, September 25, 2021

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