(62f) Quantum Chemistry Study of Curvature Effects on Boron Nitride Nanotube/Nanosheet for Gas Adsorption

Boron Nitride (BN) layered nanomaterials have large specific surface area and excellent thermal and structural stabilities, which make them as promising materials for gas adsorption applications. However, BN structures have not been widely studied to date. How the BN surface structures can affect the gas adsorption property and further potential to industrial application is still unknown. In the present study, quantum chemistry calculations were performed to investigate the effect of the surface curvature of a 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 by 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 slight difference in the physisorption energy, while large curvatures present distinct potential energy surfaces, especially for the short-range repulsion. The present study suggests that the curvature effect should be considered in the design of BN layered nanomaterials for gas adsorption and storage applications.