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Compression-induced crimping of boron nanotubes from borophenes: a DFT study
Xueqin Qin1, Jia Liu1, Yuewen Mu1
1Key Laboratory of Materials for Energy Conversion and Storage of Shanxi Province, Institute of Molecular Science, Shanxi University, Taiyuan, Shanxi 030006, People's Republic of China. ywmu@sxu.edu.cn.
Borophene
Area of Science:
- Materials Science
- Nanotechnology
- Computational Chemistry
Background:
- Borophenes are 2D boron materials with potential applications.
- Synthesizing boron nanotubes remains challenging.
Purpose of the Study:
- To propose a novel method for boron nanotube synthesis from borophenes.
- To investigate the hydrogen evolution performance of compressed borophenes and boron nanotubes.
Main Methods:
- *Ab initio* molecular dynamics simulations were employed.
- Analysis of free energy for hydrogen adsorption was performed.
Main Results:
- Borophenes can coil into boron nanotubes under compression due to flexibility and van der Waals interactions.
- Compressed borophenes exhibit improved hydrogen evolution performance, potentially surpassing platinum catalysts.
- Boron nanotubes also show promising hydrogen evolution capabilities.
Conclusions:
- A new pathway for boron nanotube fabrication from borophenes is proposed.
- Compression of borophenes offers a strategy to enhance hydrogen evolution reactions.
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