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Adsorption sensitivity of pristine and Al- or Si-doped boron nitride nanoflake to COCl2: a DFT study
ABSTRACTThe adsorption of phosgene (COCl2) on pristine, Al- and Si-doped boron nitride nanoflakes (BNNFs) is studied using density functional theory calculations. The adsorption energies of the most stable complexes, formed from interaction between COCl2 and the pristine, Al- and Si-doped BNNFs are ?28.97, ?78.71 and ?171.60?kJ/mol at the M06-2X/6-31?+?G* level of theory, respectively. It is found that COCl2 experiences a chemisorption interaction over the doped BNNFs, significantly altering its structure with respect to the gas-phase molecule. The COCl2 adsorption can also induce a change in the HOMO–LUMO or SOMO–LUMO energy gap of the surface. In particular, the adsorption of COCl2 is found to decrease the HOMO–LUMO energy gap of Al-doped BNNF by about 30%. It is suggested that the Al- or Si-doped BNNFs can be considered as a potential material for detecting toxic COCl2. 相似文献
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Vessally E. Moladoust R. Mousavi-Khoshdel S. M. Esrafili M. D. Hosseinian A. Edjlali L. 《Structural chemistry》2018,29(2):585-592
Structural Chemistry - We investigated the chloropicrin adsorption on the BN nanocones using DFT calculations. We selected two kinds of BN nanocones with 180? disclination angle entailing BN-N... 相似文献
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Abbas Mehrdad Mohammad Taghi Taghizadeh Roghieh Moladoust 《Journal of solution chemistry》2011,40(5):832-842
In this work, the intrinsic viscosities of poly(ethylene glycol) with a molar mass of 20 kg⋅mol−1 were measured in water/1-propanol solutions from 283.1 to 313.1 K. The expansion factors of the polymer chains were calculated
from the intrinsic viscosity data. The thermodynamic parameters entropy of dilution parameter, the heat of dilution parameter,
theta temperature, polymer–solvent interaction parameter and second osmotic virial coefficient were derived from the temperature
dependence of the polymer chain expansion factor. The thermodynamic parameters indicate that mixtures of water/1-propanol
become weaker solvents for poly(ethylene glycol) with increasing temperature. Also, the thermodynamic parameters indicate
that the solvent ability of mixed water/1-propanol for poly(ethylene glycol) is less than that of pure water. 相似文献
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