Effect of Al- and Ga-doping on the adsorption of H<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow /> <mml:mn>2</mml:mn> </mml:msub></mml:math>SiCl<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow /> <mml:mn>2</mml:mn> </mml:msub></mml:math> onto the outer surface of boron nitride nanotube: a DFT study

There is a compelling reason to design cost-effective sensors detect and measure harmful molecules such as dichlorosilane (H 2 SiCl ) in the air. In this work, density functional theory (DFT) has been used study nature of intermolecular interactions between H gas molecule with single-walled pristine, Al-doped, Ga-doped boron nitride nanotubes (BNNT, BNAlNT, BNGaNT, respectively) investigate their potential gas-sensing applications. Full-dimensional geometry optimization adsorption energies were calculated four functionals: PBE0, M06-2X, ?B97XD, B3LYP-D3 6-311G(d) basis set. We find that B, Al, or Ga atoms provide most favorable sites for molecule. The adsorbate more tightly bound surface doped rather than pristine BNNT nanotubes, demonstrating larger energy gain due adsorption. This fact interacts through weak Van der Waals forces but seemingly stronger ionic variants. general, introducing impurities can improve selectivity reactivity toward . Among all absorbents, we BNGaNT exhibits highest affinity , therefore holds higher compared rest investigated here designing materials sensors.