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Decomposition mechanism of dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate on Al(111) surface by periodic DFT calculation

The generalized gradient approximation (GGA) of density function theory (DFT) methods are employed to investigate the decomposition of TKX- -50 molecule on the Al(111) surface. The calculation employs an Al supercell slab model and periodic boundary conditions. Five kinds of adsorption configuration...

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Principais autores: Zhao Ying, Xing Xiaoling, Zhao Shengxiang, Ju Xuehai
Formato: Artigo
Idioma:Inglês
Publicado em: Serbian Chemical Society 2020-01-01
coleção:Journal of the Serbian Chemical Society
Assuntos:
tkx-50
adsorption
transient states
activation energy
charge transfer
Acesso em linha:http://www.doiserbia.nb.rs/img/doi/0352-5139/2020/0352-51391900127Z.pdf
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