Separation of CH4, H2S, N2 and CO2 gases using four types of nanoporous graphene cluster model: a quantum chemical investigation
| Autor: | Mansour Zahedi, Parisa Zeinali, Samira Gholami, Mina Ghiasi |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
010304 chemical physics Nanoporous Graphene Organic Chemistry Permeation 010402 general chemistry 01 natural sciences Catalysis 0104 chemical sciences Computer Science Applications law.invention Inorganic Chemistry Membrane Computational Theory and Mathematics Chemical engineering law 0103 physical sciences Cluster (physics) Molecule Density functional theory Gas separation Physical and Theoretical Chemistry |
| Zdroj: | Journal of Molecular Modeling. 27 |
| ISSN: | 0948-5023 1610-2940 |
| Popis: | Nanoporous graphene is being regarded as a promising candidate for reliable gas separation and purification applications. In the present research, the permeation barrier, selectivity and all thermodynamic functions for passing of four different molecules including CH4, H2S, N2 and CO2 gases on four types of porous graphene which is doped by two, three and six nitrogen atoms using quantum mechanical modelling, based on the density functional theory, B97D, and cc-pVTZ basis set have been evaluated. We find that the permeation barrier of all studied gases especially carbon dioxide decreased by considering the functionalized porous graphene by two, three and six nitrogens–doped, respectively. The results of our study propose using a porous graphene sheet as highly efficient and highly selective membranes for gas separations. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink