Exploring the adsorption behavior of molecular hydrogen on CHA-zeolite by comparing the performance of various force field methods
Muhammad Tariq Aziz, Syed Ali Raza Naqvi, Muhammad Ramzan Saeed Ashraf Janjua, Manawwer Alam, Waqas Amber Gill
Abstract
-CHA interactions. Our comprehensive investigation into molecular hydrogen adsorption on CHA-zeolite using density functional theory and molecular dynamics simulations yields valuable insights into the fundamental aspects of the adsorption process. These findings contribute to the development of advanced hydrogen storage and separation technologies, paving the way for efficient and sustainable energy applications.
Topics & Concepts
AdsorptionZeoliteMolecular dynamicsForce field (fiction)Density functional theoryMoleculeHydrogenInteraction energyHydrogen storageChemistryNanotechnologyMaterials scienceChemical physicsComputational chemistryPhysical chemistryCatalysisComputer scienceOrganic chemistryArtificial intelligenceHydrogen Storage and MaterialsMetal-Organic Frameworks: Synthesis and ApplicationsAdvanced Chemical Physics Studies