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Updated: Aug 11, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Defects-enhanced dissociation of H2 on boron nitride nanotubes
Xiaojun Wu1, Jinlong Yang, J G Hou
1Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
Abstract:
With the density-functional theory and nudged elastic band method, the adsorption and dissociation of the hydrogen molecule on the boron nitride (BN) nanotubes with and without defects are studied theoretically. Hydrogen molecule physically adsorbs on the surface of the BN layer and nanotubes. The dissociation of the hydrogen molecule on the surface of the perfect BN layer and nanotubes is endothermic, and the energy barrier reduces with the decrease of the diameter of the tubes, while it is still larger than 2.0 eV for the (7,0) BN nanotube. Antisite, carbon substitutional, vacancy, and Stone-Wales 5775 defects on the wall of the tube are considered. With the presence of the defects, the dissociation of the hydrogen molecule becomes exothermic and the dissociation barrier can be reduced to about 0.67 eV.
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