Search results for "physisorption"

showing 3 items of 53 documents

Methyl Radical in Clathrate Silica Voids. The Peculiar Physisorption Features of the Guest-Host Molecular Dynamics Interaction.

2016

EPR line shape simulations of CH3/SiO2 clathrates and comparison to CH3/N2O and CH3/SiO2 experiments reveal the motional conditions of the CH3 radical up to the unusual regime of its stability, the high-temperature diffusional regime, at 300 K. In the low-temperature region, the CH3 in clathrates is found to rotate around the in-plane axes even at as low temperatures as 3.8 K. However, nonrotating methyls performing only libration about the C2-axes as well as around the C3-axis are also found, proving the existence of special sites in the clathrate voids that begin to accumulate a significant fraction of methyl radicals at temperatures below approximately 7 K. A distinctive feature in the s…

methyl radical CH3 electron paramagnetic resonance spectroscopy EPR clathrate melanophlogiteChemistryRadicalClathrate hydrateMethyl radical02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnology01 natural sciences0104 chemical scienceslaw.inventionchemistry.chemical_compoundPhysisorptionChemical physicsComputational chemistrylawSpectral widthLibrationPhysical and Theoretical Chemistry0210 nano-technologyAnisotropyElectron paramagnetic resonanceThe journal of physical chemistry. A
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Recent progress in metal-organic frameworks (MOFs) for CO2 capture at different pressures

2022

Global climate change ensued by the rise in atmospheric CO2 levels is one of the greatest challenges our planet is facing today. This worldwide distress demands technologies that can contribute to our society toward “negative carbon emissions”. Carbon capture and storage (CCS) technologies are in in important role for capturing CO2 from existing emission sources, such as industrial and energy production point sources, before new more prominent modifications to the energy infrastructure can be implemented. Recently, alongside point source capture, direct air capture (DAC) processes have emerged as highly sought-after technologies that are able to capture CO2 from the ambient air. Alongside t…

open metal sitescarbon capturehiiliProcess Chemistry and Technologyflue gasadsorption mechanismchemisorptionPollutionamine-functionalizedadsorbenthybrid ultra-microporous materialsphysisorptiondirect air captureregenerationChemical Engineering (miscellaneous)savukaasutadsorptiometal-organic frameworkshiilidioksidin talteenotto ja varastointiWaste Management and DisposalJournal of Environmental Chemical Engineering
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Isophorone on Au/MgO/Ag(001) : Physisorption with Electrostatic Site Selection

2017

We report a computational study of isophorone C9H14O adsorption on a Ag(001)-supported ultrathin MgO film with Au adatoms and clusters employing density functional theory calculations. The calculations show that the keto form of isophorone is more stable than the enol tautomers both in gas phase and on the MgO/Ag(001) surface. The interaction between the keto isophorone and step and terrace sites of MgO/Ag(001) displays long interaction distances, relatively weakly exothermic adsorption energies, lack of charge transfer, and minor changes in the density of states, all of which indicate that the molecule merely physisorbs on the surface. The step sites are energetically preferred adsorption …

ta114Chemistry02 engineering and technology021001 nanoscience & nanotechnologyPhotochemistry01 natural sciencesTautomerEnolSurfaces Coatings and FilmsElectronic Optical and Magnetic Materialschemistry.chemical_compoundCrystallographyGeneral EnergyAdsorptionPhysisorptionisophorone adsorption0103 physical sciencesDensity of statesMoleculeDensity functional theoryPhysical and Theoretical Chemistry010306 general physics0210 nano-technologyta116IsophoroneJournal of Physical Chemistry C
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