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

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...

Full description

Bibliographic Details
Main Authors:	Zhao Ying, Xing Xiaoling, Zhao Shengxiang, Ju Xuehai
Format:	Article
Language:	English
Published:	Serbian Chemical Society 2020-01-01
Series:	Journal of the Serbian Chemical Society
Subjects:	tkx-50 adsorption transient states activation energy charge transfer
Online Access:	http://www.doiserbia.nb.rs/img/doi/0352-5139/2020/0352-51391900127Z.pdf

Similar Items

HIGH PRESSURE BEHAVIOR OF CRYSTALLINE DIHYDROXYLAMMONIUM 5,5'-BISTETRAZOLE-1,1'-DIOLATE: FIRST-PRINCIPLES STUDY
by: Guozheng Zhao, et al.

The light/impact sensitive orientations of energetic material dihydroxyl ammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) from first-principles calculations
by: Yun-Dan Gan, et al.
Published: (2020-06-01)

Preparation of Few-Layered WS2 and Its Thermal Catalysis for Dihydroxylammonium-5,5′-Bistetrazole-1,1′-Diolate
by: Yiping Shang, et al.
Published: (2019-01-01)

Preparation, Crystal and Properties of Nitrogen-Rich Energetic Salt of Bis(semicarbazide) 5,5′-Bitetrazole-1,1′-diolate
by: Zhi-Bin Zhang, et al.
Published: (2016-02-01)

5,5′-(p-Phenylene)di-1H-tetrazole
by: Xiang He, et al.
Published: (2008-01-01)

5,5&#8242;-(Disulfanediyl)bis(1-methyl-1H-tetrazole)
by: Ai-Yun Cui, et al.
Published: (2011-08-01)

Crystal structure of hexaaquamagnesium(II) 5,5′-bitetrazole-1,1′-diolate, C2H12N8O8Mg
by: Xiaojun Wang, et al.
Published: (2016-03-01)

5,5&#8242;-(Butane-1,4-diyl)bis(1H-tetrazole) dihydrate
by: Jian-Hua Xin, et al.
Published: (2010-12-01)

Crystal structure of (5,5′-bitetrazole-1,1′-diolate)-bis(1,10-phenanthroline)-copper(II), C26H16CuN12O2
by: Jiaping Zhu, et al.
Published: (2020-02-01)

A new polymorph of 5,5&#8242;-(ethane-1,2-diyl)bis(1H-tetrazole)
by: Cheng-Fang Qiao, et al.
Published: (2012-04-01)

Hexaaquacobalt(II) 5,5&#8242;-(propane-1,3-diyldithio)bis(1H-tetrazole-1-acetate)
by: Wan-Ling Liang, et al.
Published: (2009-08-01)

5-(4-Ethoxybenzyl)-1H-tetrazole
by: Yun-Long Gao, et al.
Published: (2010-02-01)

5-(4-Chlorophenyl)-1H-tetrazole
by: Liang Xu, et al.
Published: (2010-04-01)

Study of Electronic Effects on Normal vs. Abnormal Tetrazol-5-ylidenes at DFT
by: Mohamad Zaman Kassaee, et al.
Published: (2020-12-01)

Effect of counter-ion on packing and crystal density of 5,5′-(3,3′-bi[1,2,4-oxadiazole]-5,5′-diyl)bis(1H-tetrazol-1-olate) with five different cations
by: Ian D. Giles, et al.
Published: (2018-04-01)

The Synthesis of 5- picrylamino-1, 2, 3, 4-tetrazole (PAT) from the Reaction of 5-amino-1, 2, 3, 4-tetrazole with picryl chloride in Different Temperature Conditions, the DFT Method
by: Neda Hajizadeh, et al.
Published: (2018-04-01)

5,5&#8242;-[(1,4-Phenylenedimethylene)bis(sulfanediyl)]bis(1-methyl-1H-1,2,3,4-tetrazole)
by: Dan-Feng He, et al.
Published: (2011-11-01)

trans-Dimethanolbis(1,1,1-trifluoro-5,5-dimethylhexane-2,4-dionato)zinc(II)
by: Gerald O. Hunter, et al.
Published: (2009-01-01)

5-Pentyl-1H-tetrazole
by: Heiner Detert, et al.
Published: (2011-01-01)

cis-[Aqua/methanol(0.45/1.55)](1,1,1-trifluoro-5,5-dimethylhexane-2,4-dionato)nickel(II)–cis-[aqua/methanol(1.49/0.51)](1,1,1-trifluoro-5,5-dimethylhexane-2,4-dionato)nickel(II) (1/1)
by: Brian D. Leskiw, et al.
Published: (2009-02-01)

2-(1H-Tetrazol-5-yl)benzonitrile
by: Yu-Yuan Zhao, et al.
Published: (2008-05-01)

5-(4-Nitrobenzyl)-1H-1,2,3,4-tetrazole
by: Jin Mei Chen, et al.
Published: (2010-11-01)

1-Isopropylideneamino-1H-tetrazol-5-amine
by: Chun-Lin He, et al.
Published: (2009-08-01)

5-Chloro-1-phenyl-1H-tetrazole
by: Xiu Guang Wang, et al.
Published: (2011-07-01)

5-p-Tolyl-1H-tetrazole
by: Dong-Yue Hu, et al.
Published: (2009-10-01)

5-(4-Chlorobenzyl)-1H-tetrazole
by: Pei-Jiang Liu, et al.
Published: (2011-08-01)

5-(2-Methyl-5-nitrophenyl)-1H-tetrazole
by: Wei Dai, et al.
Published: (2008-10-01)

Bis(3,5-diamino-4H-1,2,4-triazol-1-ium) 3,4-dioxocyclobutane-1,2-diolate
by: Ededet Eno, et al.
Published: (2013-03-01)

5-(1H-Tetrazol-5-yl)-1H-indole monohydrate
by: Xing-Wei Cai, et al.
Published: (2011-06-01)

Crystal structure of 5,5'-[oxybis(ethylthio)]- bis(1-methyl-1H-tetrazole), C8H14N8OS2
by: Kan Wei-Qiu, et al.
Published: (2011-09-01)

Synthesis and Supramolecular Structure of a (5-(3-(1H-tetrazol-5-yl)phenyl)-1H-tetrazole) Cobalt Complex
by: George E. Kostakis, et al.
Published: (2010-01-01)

Crystal structures of the three closely related compounds: bis[(1H-tetrazol-5-yl)methyl]nitramide, triaminoguanidinium 5-({[(1H-tetrazol-5-yl)methyl](nitro)amino}methyl)tetrazol-1-ide, and diammonium bis[(tetrazol-1-id-5-yl)methyl]nitramide monohydrate
by: Lauren A. Mitchell, et al.
Published: (2017-07-01)

3-(1H-Tetrazol-5-yl)pyridinium 3-(2H-tetrazol-5-yl)pyridinium dinitrate
by: Li-Jing Cui
Published: (2009-07-01)

5-[1-(Carboxymethyl)pyridinium-4-yl]-1,2,3,4-tetrazol-1-ide
by: Liang Zhao, et al.
Published: (2010-12-01)

1,3-Bis[5-(2-pyridyl)-1H-tetrazol-1-yl]propane
by: Gao-Nan Li, et al.
Published: (2008-07-01)

X-Ray, IR, NMR, UV-visible spectra and DFT analysis of 5-aryloxy-(1H)-tetrazoles, structure, conformation and tautomerism
by: Nader Noroozi Pesyan, et al.
Published: (2014-03-01)

N-(5-Amino-1H-tetrazol-1-yl)formamide
by: Chun-Lin He, et al.
Published: (2009-11-01)

4-(1H-Tetrazol-5-yl)-1H-indole
by: Yu-Hua Ge, et al.
Published: (2010-09-01)

N-(1-Diacetylamino-1H-tetrazol-5-yl)acetamide
by: Chun-Lin He, et al.
Published: (2009-08-01)

2-Amino-5-(1H-tetrazol-5-yl)pyridinium chloride
by: Jing Dai, et al.
Published: (2008-11-01)

Cannot write session to /tmp/vufind_sessions/sess_7d0vedbbi3icncj45q3h1fcff0