Theoretical study of gas adsorption on Al-doped BN nanotubes

• 1、School of Physics, Shandong University
• 2、School of Physics and Electronic Engineering, Taishan University, Taian, 271021

Abstract：Using density functional theory, we explore the stable configurations and electronic structures of Al-doped single-walled BN nanotubes (BNNTs) and their interactions with gas molecules, such as H2 and CO.. We find that the Al-doped BNNTs are more active than the pristine ones, giving rise to either chemical or physical adsorption of CO. More interestingly, the electronic properties of Al-doped BNNTs can be greatly modified by the CO adsorption. By contrast, the interactions between Al-doped BNNTs and H2 molecule is very weak and the electronic structure modification is unremarkable. Base on these results, we propose Al-doped BNNTs as gas sensitive materials with high selectivity and performance to detect CO gas.

Keywords： BN nanotubes DFT theory Metal doped Gas absorption