3 years ago

Boosting BeONT Reactivity with HCN by Calcium and Magnesium Doping: A DFT Investigation of Electronic Structure, AIM, NMR, NQR and NBO Analysis

Abstract

Adsorption of the HCN molecule is very important in environment and industrial applications. The BeONT may be good candidate for HCN capture because of large surface. Unfortunately, BeONT shows limited HCN detection. Therefore, we investigate the possibility of HCN adsorption on Ca and Mg-doped BeONT by density functional theory calculations. It was found that HCN adsorption on doped nanotube has relatively higher adsorption energy as compared with the perfect one. Furthermore, there exists a strong adsorption between HCN molecule and doped nanotubes, which exhibited more active interaction and larger net charge transfer than that of pristine nanotube. As well as, calculated geometrical parameters and electronic properties for studied systems indicate that the Ca-doped BeONT and Mg-doped BeONT present high sensitivity to HCN, compared with the pristine BeONT. Theoretical results reveal that the adsorption of the HCN on the doped nanotube is influenced on the electronic conductance of the doped-BeONT. Therefore, Ca and Mg-doped nanotube can be considered as promising sensor for detecting HCN molecule. According to NBO analysis, electron flow is spontaneous from doped nanotube to HCN molecule.

Publisher URL: https://link.springer.com/article/10.1007/s10876-017-1310-1

DOI: 10.1007/s10876-017-1310-1

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.