H2O2 adsorption on the BN and SiC nanotubes: A DFT study

We have performed a comparative density functional theory study on adsorption of hydrogen peroxide (H2O2) on the boron nitride and silicon carbide nanotubes (BNNT and SiCNT) in terms of energetic, geometric, and electronic properties. It has been found that the molecule is chemically adsorbed on both of the tubes so that its interaction with SiCNT (adsorption energy ∼−0.97 eV) is much stronger than that with BNNT (adsorption energy ∼−0.47 eV). The H2O2 adsorption on BNNT slightly decreases its work function, increasing the field electron emission from the BNNT surface while it may not affect that of the SiCNT. In addition, the adsorption process may increase the electrical conductivity of SiCNT while does not affect that of the BNNT, significantly. We believe that the SiCNT may be a potential candidate for detection of H2O2.

A comparative DFT study on adsorption of hydrogen peroxide on the boron nitride and silicon carbide nanotubes has been performed in terms of energetic, geometric, and electronic propertieFigure optionsDownload as PowerPoint slideHighlights
► H2O2 adsorption on BNNT and SiCNT has been studied by DFT calculations.
► The H2O2 adsorption on BNNT slightly decreases its work function.
► The adsorption process may increase the electrical conductivity of SiCNT.
► It does not affect the electrical conductivity of the BNNT, significantly.
► The SiCNT may be a potential candidate for detection of H2O2.