Abstract
The adsorption of formaldehyde (HCOH) molecule on the pristine and silicon-doped (Si-doped) single-walled (8, 0) boron nitride nanotubes (BNNTs) is investigated using density functional theory (DFT) calculations. Compared with the weak physisorption on the pristine BNNT, the HCOH molecule presents strong chemisorption on both silicon-substituted boron defect site and silicon-substituted nitrogen defect site of the BNNT, as indicated by the calculated geometrical structures and electronic properties for these systems. It is suggested that the Si-doped BNNT presents high sensitivity to toxic HCOH. Based on calculated results, the Si-doped BNNT is expected to be a potential novel sensor for detecting the presence of HCOH.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
