Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1220, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.comptc.2022.113975
Keywords
Adsorption and decomposition; MTNP; Al; Density functional theory
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By analyzing adsorption energy, charge transfer, and electronic properties, the adsorption and decomposition mechanism of 1-methyl-3,4,5-trinitro-1H-pyrazole (MTNP) on the Al(1 1 1) surface were studied. The results show that MTNP can undergo both chemisorption and physical adsorption on Al surface. In the case of chemisorption, the decomposition mechanism is the breakage of the N-O bond in the nitro group of MTNP.
By analyzing adsorption energy, charge transfer and electronic properties, the adsorption and decomposition mechanism of 1-methyl-3,4,5-trinitro-1H-pyrazole (MTNP) on the Al(1 1 1) surface was investigated based on density functional theory (DFT) with dispersion correction. Considering the adsorption sites on Al surface and the molecular orientation of MTNP, 17 configurations were examined. The results indicate that MTNP can undergo both chemisorption and physical adsorption on Al surface. In the case of chemisorption, the N-O bond breakage of the nitro group in MTNP is the main decomposition mechanism. The dissociated oxygen atoms form Al-O bonds with nearby Al atoms, and the free radical obtained after oxygen elimination is also adsorbed to the surface by forming Al-O and Al-N bonds. When the methyl group of MTNP points vertically downward to the Al (111) surface, physical adsorption occurs due to the repulsive effect of Al surface to methyl group.
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