DFT Analysis of the Adsorption of Methyl Nitrate on Al2O3 Surfaces

The adsorption of the energetic molecule methyl nitrate (CH3ONO2) on α‐Al2O3(0001) and γ‐Al2O3(110) surfaces was investigated using first‐principles calculations based on density functional theory and the generalized gradient approximation. We found that CH3ONO2 approaches the two surfaces by either...

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Veröffentlicht in:Bulletin of the Korean Chemical Society 2017, 38(6), , pp.625-631
Hauptverfasser: Wang, Yan‐qun, Yan, Xiu‐fen, Xiao, Wei, Shao, You‐xiang
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Sprache:eng
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Zusammenfassung:The adsorption of the energetic molecule methyl nitrate (CH3ONO2) on α‐Al2O3(0001) and γ‐Al2O3(110) surfaces was investigated using first‐principles calculations based on density functional theory and the generalized gradient approximation. We found that CH3ONO2 approaches the two surfaces by either the oxygen connected with carbon atom or an oxygen atom of the nitro group; however, the former interaction is more stable. If CH3ONO2 approaches the surface through the oxygen atom of the nitro group, the adsorption is non‐dissociative; while it is nearly dissociative if CH3ONO2 adsorbs on the surface via the oxygen connected with carbon atom and a surface tri‐coordinated Al atom. Moreover, the dissociation trend on the γ‐Al2O3(110) surface is more pronounced. In addition, the adsorption of CH3ONO2 on the γ‐Al2O3(110) surface is more favorable. Finally, although strong interactions exist between CH3ONO2 and the surfaces, the structures of the alumina films are not affected by the adsorption of CH3ONO2.
ISSN:1229-5949
0253-2964
1229-5949
DOI:10.1002/bkcs.11136