boron nanotubes from borophenes_PCCP_2022

Several borophenes have been prepared successfully, but the synthesis of boron nanotubes is still very  difficult. Our results suggest that the high flexibility of borophene in combination with van der Waals  interactions makes it possible to coil boron nanotubes from rippled borophenes, which is confirmed by  ab initio molecular dynamics simulations. The plane structures transform into rippled structures almost  without any barrier under very small compression and weak perturbations like molecular adsorption. The  compression energies of the rippled structures increase linearly and slowly with the increase of the  compression. This suggests how the geometry of the borophene evolves with compression. Based on  the evaluation of the free energy of hydrogen adsorption, a stronger compression suggests the  improved hydrogen evolution performance of the borophene and even makes it better than Pt catalysts. Meanwhile, good hydrogen evolution performance is also suggested for boron nanotubes. Our results  suggest a novel preparation method for boron nanotubes from borophenes and a possible way to  improve their hydrogen evolution performance.