Deposition of Acrylonitrile Cluster Ions on Solid Substrates:  Thin Film Formation by Intracluster Polymerization Products

Yoshida, Hiroyuki; Sato, Naoki

doi:10.1021/jp0546397

Cited by 7 publications

(1 citation statement)

References 30 publications

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“…It is known that polyacrylonitrile (PAN) under the influence of thermal heating can gradually change its structure [1][2][3][4]. PAN films have unique electrical, electrochemical and gas-adsorption properties and are used for various applications in electronic engineering [5,6].…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigations of the Interaction of Gaseous Pollutants Molecules with the Polyacrylonitrile Surface

Petrov

Avilova

2018

Chemosensors

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This work presents theoretical studies of the interaction of molecules of several gaseous pollutants with polyacrylonitrile (PAN) surface in the presence of a water and/or oxygen molecule. For this purpose, a PAN cluster model has been proposed by the methods of quantum chemical calculations and molecular modeling. The energy-favorable positions, in which the gas molecules are located relative to the surface of the PAN cluster, are determined and the thermodynamic and the following geometric parameters of the systems are calculated: “PAN cluster − oxygen molecule”, “PAN cluster − oxygen molecule − gas molecule”, “PAN cluster − water molecule − molecule of oxygen”, and “PAN cluster − a molecule of water − an oxygen molecule − a gas molecule”. It is concluded that PAN in atmospheric air in the presence of oxygen molecules is sensitive to carbon oxide (IV), sulfur (IV) oxide, chlorine, hydrogen sulfide and carbon oxide (II). In an anoxic environment, PAN films will show selective sensitivity to chlorine. The presence of water molecules in the investigated air should not affect the gas sensitivity of PAN films.

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Section: Introductionmentioning

confidence: 99%

Theoretical Investigations of the Interaction of Gaseous Pollutants Molecules with the Polyacrylonitrile Surface

Petrov

Avilova

2018

Chemosensors

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Effects of π-Elongation and the Fused Position of Quinoxaline-Fused Porphyrins as Sensitizers in Dye-Sensitized Solar Cells on Optical, Electrochemical, and Photovoltaic Properties

et al. 2010

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Novel benzo[f]quinoxalino [2,3-β]porphyrin carboxylic acid (ZnBQA) and cyanoquinoxalino [6,7-β]porphyrin carboxylic acid (ZnQCA) have been synthesized to evaluate the effects of the π-elongation and the fused position of quinoxaline-fused porphyrins on the optical, electrochemical, and photovoltaic properties. ZnBQA showed a split, red-shifted Soret band relative to that of quinoxalino[2,3-β]porphyrin acid (ZnQMA), while the Q bands are rather blue-shifted. On the other hand, both Soret and Q-bands of ZnQCA are red-shifted compared to those of ZnQMA. The optical HOMO-LUMO gaps are consistent with those estimated by density functional theory calculations. The photovoltaic properties were compared under the optimized conditions in which a sealed device structure with TiCl 4 -treated, TiO 2 double layers was used. The ZnBQA cell exhibited a relatively high power conversion efficiency (η) of 5.1%, while the ZnQCA cell yielded a low η value of 0.80%. Both of the η values are smaller than those of reference cells under the optimized conditions (η ) 6.3% for ZnQMA; η ) 8.4% for N719). The weak electronic coupling between the LUMO of ZnBQA and a conduction band (CB) of the TiO 2 may result in the low electron injection efficiency as well as the low incident photon-to-current efficiency (IPCE) for the ZnBQA cell (maximum IPCE ) 60%) relative to the ZnQMA cell (maximum IPCE ) 75%), leading to the lower η value of the ZnBQA cell than that of the ZnQMA cell. The ZnQCA cell exhibited the further low IPCE value up to 10% due to the short fluorescence lifetimes (0.2, 5 ps) that are comparable to the typical time scale (0.1-10 ps) of electron injection processes from a porphyrin excited singlet state to a TiO 2 surface. In addition, the open circuit potential of the ZnQCA cell also significantly decreased by the effect of the charge recombination from the injected electrons in the CB of the TiO 2 to the I 3 derived from the loose packing of ZnQCA molecules on the TiO 2 surface.

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Adsorption of pollutant gases on pyrolyzed polyacrylonitrile: A study by the density functional theory method

Popova,

Avilova,

Finochenko

2023

Iv International Scientific Forum on Computer and Energy Sciences (Wfces Ii 2022)

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Deposition of Acrylonitrile Cluster Ions on Solid Substrates: Thin Film Formation by Intracluster Polymerization Products

Cited by 7 publications

References 30 publications

Theoretical Investigations of the Interaction of Gaseous Pollutants Molecules with the Polyacrylonitrile Surface

Theoretical Investigations of the Interaction of Gaseous Pollutants Molecules with the Polyacrylonitrile Surface

Effects of π-Elongation and the Fused Position of Quinoxaline-Fused Porphyrins as Sensitizers in Dye-Sensitized Solar Cells on Optical, Electrochemical, and Photovoltaic Properties

Adsorption of pollutant gases on pyrolyzed polyacrylonitrile: A study by the density functional theory method

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