Exploring the adsorption behavior of molecular hydrogen on CHA-zeolite by comparing the performance of various force field methods

Abstract

Molecular hydrogen (H₂) adsorption plays a crucial role in numerous applications, including hydrogen storage and purification processes. Understanding the interaction of H₂ with porous materials is essential for designing efficient adsorption systems. In this study, we investigate H₂ adsorption on CHA-zeolite using a combination of density functional theory (DFT) and force field-based molecular dynamics (MD) simulations. Firstly, we employ DFT calculations to explore the energetic properties and adsorption sites of H₂ on the CHA-zeolite framework. The electronic structure and binding energies of H₂ in various adsorption configurations are analyzed, providing valuable insights into the nature of the adsorption process. Subsequently, force field methods are employed to perform extensive MD simulations, allowing us to study the dynamic behavior of H₂ molecules adsorbed on the CHA-zeolite surface. The trajectory analysis provides information on the diffusion mechanisms and mobility of H₂ within the porous structure, shedding light on the transport properties of the adsorbed gas. Furthermore, the combination of DFT and MD results enables us to validate and refine the force field parameters used in simulations, improving the accuracy of the model, and enhancing our understanding of the H₂–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.