Boosting BeONT Reactivity with HCN by Calcium and Magnesium Doping: A DFT Investigation of Electronic Structure, AIM, NMR, NQR and NBO Analysis
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Cluster Science"
DOI: 10.1007/s10876-017-1310-1
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… read more here.
Keywords: adsorption; hcn molecule; nbo analysis; hcn ... See more keywords
A nitrogen-doped nanotube molecule with atom vacancy defects
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DOI: 10.1038/s41467-020-15662-6
Abstract: Nitrogen-doped carbon nanotubes have attracted attention in various fields, but lack of congeners with discrete molecular structures has hampered developments based on in-depth, chemical understandings. In this study, a nanotube molecule doped periodically with multiple… read more here.
Keywords: atom; doped nanotube; nitrogen doped; nanotube molecule ... See more keywords