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DFT Analysis of the Adsorption of Methyl Nitrate on Al 2 O 3 Surfaces
Author(s) -
Wang Yanqun,
Yan Xiufen,
Xiao Wei,
Shao Youxiang
Publication year - 2017
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.11136
Subject(s) - adsorption , dissociation (chemistry) , chemistry , density functional theory , molecule , nitro , oxygen , atom (system on chip) , carbon atom , oxygen atom , carbon fibers , inorganic chemistry , computational chemistry , materials science , organic chemistry , alkyl , composite number , computer science , composite material , embedded system
The adsorption of the energetic molecule methyl nitrate ( CH 3 ONO 2 ) on α‐ Al 2 O 3 (0001) and γ‐ Al 2 O 3 (110) surfaces was investigated using first‐principles calculations based on density functional theory and the generalized gradient approximation. We found that CH 3 ONO 2 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 CH 3 ONO 2 approaches the surface through the oxygen atom of the nitro group, the adsorption is non‐dissociative; while it is nearly dissociative if CH 3 ONO 2 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‐ Al 2 O 3 (110) surface is more pronounced. In addition, the adsorption of CH 3 ONO 2 on the γ‐ Al 2 O 3 (110) surface is more favorable. Finally, although strong interactions exist between CH 3 ONO 2 and the surfaces, the structures of the alumina films are not affected by the adsorption of CH 3 ONO 2 .