To Study CO2 capture by designing novel porous materials that can lower the energy use for the capture related processes and the environmental risks
||To Study CO2 capture by designing novel porous materials that can lower the energy use for the capture related processes and the environmental risks|
||NAISS Small Compute|
||Umer Younis <email@example.com>|
||2023-02-20 – 2024-03-01|
The overall objective to use these resources is to design novel 2D and 3D porous materials, check their structural and dynamic stability using phonon dispersion and AIMD, calculate the electronic properties using Perdew-Burke-Ernzerhof functional (PBE) and Hyed-Seuseria-Ernzerhof (HSE06), analyze the bonding features using electron localization function (ELF), check the van der Waals (vdW) interaction by applying semiempirical Grimme’s methodology, compare charge transfer using Bader charge analysis, calculate migration barriers for different ions using climbing-image nudged elastic band (CI-NEB) method, and proposed applications for gas storage and sensation specially CO2 capturing. Furthermore, if the materials are not suitable for gas storage applications, we can propose other applications such as electrodes for batteries, tune the electronic properties using different strategies and propose their application for nano electronics.