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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Iranian Environmental Mutagen Society
2020-01-01
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| Series: | Journal of Water and Environmental Nanotechnology |
| Subjects: | |
| Online Access: | http://www.jwent.net/article_40555_0c44dae3845d2aa5cb0ef0d89749f0db.pdf |