Organic gas adsorption
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"Organic gas adsorption on vacancy defect Germanene: A DFT study" show that acetone, toluene and propanol are physisorbed on germanene via van der Waals interactions. The physisorption of gas molecules on germanene opens a band gap at the Dirac point of germanene. Overall, the different adsorption behaviors of organic gas molecules on vacancy defected germanene provide a feasible way to exploit chemically modified vacancy defected germanene for a wide range of practical applications, such as gas sensors and spintronic devices.
10p lieuyeuyeu18 23-12-2022 20 4 Download
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"A first-principles study of propanol adsorption on Monolayer Molybdenum Diselenide (MoSe2)" investigate the adsorption mechanism of propanol gas on the surface of monolayer MoSe2 by the quantum simulation method. The images of the potential energy surfaces for configuration of adsorbate on MoSe2 surface were investigated using the Computational DFT-based Nanoscope tool to explore the most stable configurations and diffusion possibilities.
10p lieuyeuyeu18 23-12-2022 7 3 Download
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In this study, the surface thermodynamic properties and more particularly, the dispersive component γ d s of the surface energy of crystals of a Zr-based MOF, UiO-66 (Zr6O4(OH)4(BDC)6; BDC = benzene 1,4- dicarboxylic acid), the specific interactions, and their acid-base constants were determined by using different molecular models and inverse gas chromatography methods.
13p viginny 23-12-2022 6 3 Download
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We investigated the influences of the changes in the electronic structure and size of the anion of an imidazolium ionic liquid (IL) on gas adsorption and separation performance of the IL/ZIF-8 (zeolitic imidazolate framework) composites
11p vironald 15-12-2022 7 2 Download
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The mitigation of climate change, abatement of greenhouse gas emissions and thus, fundamentally, the separation of CO2 from various gas streams are some of the most pressing and multifaceted issues that we face as a society.
41p vironald 15-12-2022 3 2 Download
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Bismuth-based metal-organic frameworks (Bi-MOFs) such as bismuth subgallate are important for applications ranging from medicine to gas separation and catalysis. Due to the porous nature of such Bi-MOFs, it would be valuable to understand their gas sorption and separation properties.
12p vironald 15-12-2022 7 2 Download
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Sorption of gases in micro- and mesoporous materials is typically interpreted on the basis of idealized structural models where real structure effects such as defects and disorder are absent. For covalent organic frameworks (COFs) significant discrepancies between measured and simulated adsorption isotherms are often reported but rarely traced back to their origins.
10p vironald 15-12-2022 10 2 Download
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Anthropogenic greenhouse gas emission poses as serious threat to our environment and it is therefore of utmost importance that efficient systems are developed to mitigate these issues. SF6, in particular, has attracted more attention in recent years due to its global warming potential which severely exceeds that of CO2.
9p vironald 15-12-2022 6 2 Download
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The adsorption capacity of CO2 and H2 in the absence and presence of water medium in MIL-88A was analyzed. We found that the magnitude of the CO2 capacity was many times higher than that of the H2 capacity, which led to rather high CO2/H2 selectivity.
13p meyerowitz 25-12-2021 14 0 Download
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Formaldehyde (FA, CH2 O) is one of the toxic volatile organic compounds that cause harmful effects on the human body. In this work, the interaction of FA gas with metal phthalocyanine (MPc) molecules was studied by employing density functional theory calculations. A variety of [MPc]a (M = Sc, Ti, and V; a = –1, 0, and +1) complexes were studied, and the electronic properties, interaction energies, and charge transfer properties of all of the studied molecules were systematically discussed.
13p tudichquannguyet 29-11-2021 6 1 Download
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Accelerated exploitation of oil and gas resources planned and implemented by ONGC and BGEIPL in west coast offshore region would result into stress particularly on marine environment. The long term physical, chemical and biological changes due to routine discharges from offshore installations can best be assessed through a study on accumulation of hydrocarbons and heavy metals in fishes, plankton and sediments which together form biotic and abiotic components of marine environment.
10p chauchaungayxua6 26-06-2020 15 2 Download
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VOCs from process vents are, where possible, re-used within processes but this is dependent on such factors as VOC composition, any restrictions on re-use and VOC value. The next alternative is to recover the VOC calorific content as fuel and, if not, there may be a requirement for abatement. A combination of techniques may be needed, for example: pre- treatment (to remove moisture and particulates); concentration of a dilute gas stream; primary removal to reduce high concentrations, and finally polishing to achieve the desired release levels.
478p cao_can 29-12-2012 75 7 Download