| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 170891 | Comptes Rendus Chimie | 2013 | 6 Pages |
Abstract
Adsorption of nitrogen dioxide on the exterior surface of C30B15N15 through B atom of adsorbent is studied using the DFT-B3LYP/6-31G* level. Independent to the orientation, the NO2 molecule presents strong chemisorption with large charge transfer from C30B15N15 to adsorbed gas. NBO (natural electron configuration of adsorbing B atom), AIM analysis and spin density distributions indicate that the chemisorption of NO2 on the C30B15N15 in all studied complexes are covalent in nature.
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Physical Sciences and Engineering
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Chemical Engineering (General)
Authors
Ehsan Zahedi,