Hydrogen adsorption on hexagonal silicon nanotubes

TL;DR

This study uses first-principles calculations to analyze hydrogen adsorption on silicon nanotubes, exploring their potential for hydrogen storage by examining binding energies, dissociation barriers, and encapsulation feasibility.

Contribution

It provides the first detailed computational analysis of hydrogen interaction with silicon nanotubes, highlighting their potential for hydrogen storage applications.

Findings

Binding energies for physisorbed hydrogen are less than 0.1 eV.

Energy barriers for H2 dissociation are investigated.

Encapsulation of H2 in SiNTs is feasible and discussed.

Abstract

We present a first-principles study of geometrical structure and energetics of hydrogen adsorbed on hexagonal single-walled silicon nanotubes (SiNTs). The adsorption behaviors of hydrogen molecules in SiNTs are investigated. The binding energies for the most stable physisorbed configurations are calculated to be less than 0.1 eV. The energy barriers are also investigated for dissociation of H2 molecules. Finally, we consider encapsulation of H2 molecules in SiNTs. The possibility of SiNTs as hydrogen storage materials is discussed.