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  • The proposed research is focused on the theoretical investigation of porous materials, in particular, on the adsorption of H2 and greenhouse gases (CO2, H2O, CH4) in porous materials. Porous graphitic materials, such as carbon nanotubes and functionalized carbon polymers, and zeolites and porous silicalites will be investigated. The role of the dopants on the adsorption properties will also be considered. Theoretical investigation will be based on the DFT/CC method that has been recently developed by some of us and that allows to describe the weak interaction on the gas-solid interface reliably. This method will be generalized and further developed in order to be used for system under investigation. Theoretical investigation will be accompanied by a parallel experimental study of porous polymeric materials to verify the reliability of theoretical models. The proposed investigation will bring new information about the structure and properties of physisorbed complexes in porous materials and better und (en)
  • Cílem projektu je kombinované teoretické a experimentální studium fyzisorpce plynů v porézních materiálech a rozvoj obecné metodiky pro ocenění vhodnosti těchto materiálů pro konkrétní průmyslové aplikace. (cs)
Title
  • Physisorption of hydrogen and greenhouse gases in porous materials: theoretical and experimental investigation (en)
  • Modelování fyzisorpce vodíku a skleníkových plynů v porézních materiálech (cs)
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  • Physisorption; porous materials; greenhouse gases (en)
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