Issue 29, 2016

A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption

Abstract

Quantum chemistry calculations were performed to investigate the effect of the surface curvature of a Boron Nitride (BN) nanotube/nanosheet on gas adsorption. Curved boron nitride layers with different curvatures interacting with a number of different gases including noble gases, oxygen, and water on both their convex and concave sides of the surface were studied using density functional theory (DFT) with a high level dispersion corrected functional. Potential energy surfaces of the gas molecules interacting with the selected BN surfaces were investigated. In addition, the charge distribution and electrostatic potential contour of the selected BN surfaces are discussed. The results reveal how the curvature of the BN surfaces affects gas adsorption. In particular, small curvatures lead to a slight difference in the physisorption energy, while large curvatures present distinct potential energy surfaces, especially for the short-range repulsion.

Graphical abstract: A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption

Supplementary files

Article information

Article type
Paper
Submitted
15 Apr 2016
Accepted
01 Jul 2016
First published
04 Jul 2016

Phys. Chem. Chem. Phys., 2016,18, 19944-19949

A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption

H. Sha and R. Faller, Phys. Chem. Chem. Phys., 2016, 18, 19944 DOI: 10.1039/C6CP02540D

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