Trinitroanisole Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): A Computational Study

This paper investigated boron nitride nanocage performance as an adsorbent and sensing material for removal and detection of trinitroanisole by density functional theory. The calculated adsorption energies, Gibbs free energy changes (ΔGad), adsorption enthalpy changes (ΔHad) and thermodynamic equili...

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Bibliographic Details

Published in:	Journal of Water and Environmental Nanotechnology
Main Authors:	Mohammad Reza Jalali Sarvestani, Roya Ahmadi
Format:	Article
Language:	English
Published:	Iranian Environmental Mutagen Society 2020-01-01
Subjects:	nitroaromatic explosives dft adsorption boron nitride cage detection
Online Access:	http://www.jwent.net/article_40555_0c44dae3845d2aa5cb0ef0d89749f0db.pdf