Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 29, Pages 19944-19949Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp02540d
Keywords
-
Funding
- U.S. Department of Energy, Office of Nuclear Energy [DE-NE0000704]
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available