Berlin 2024 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 54: Materials for Storage and Conversion of Energy V
MM 54.5: Talk
Thursday, March 21, 2024, 11:15–11:30, C 264
Advancing Energy Storage: A Study on Alkali Metal-Substituted X3(HITP)2 and X3(HTTP)2 from first principles — •Sabuhi Badalov1,2 and Harald Oberhofer1,2 — 1University of Bayreuth — 2Bavarian Center for Battery Technology
This study delves into the potential of metal-organic frameworks (MOFs) as a sustainable alternate material for use in lithium-ion batteries. Specifically, we examine X3(HITP)2 and X3(HTTP)2 MOFs with alkali metal substitutions (Cu, Zn, Co, Ni) and functionalization by replacing oxygen with sulfur for X3(HTTP)2 MOFs and hydrogen with halogens (Cl, Br) and hydroxyl groups for all predicted structures.
Using density functional theory (DFT), we analyzed these MOFs’ structural, electronic, and mechanical properties in both monolayer and bulk forms. Our study also utilized advanced machine learning techniques via force field (ML-FF) for vibrational calculations, accurately assessing the materials’ stability and vibrational and thermal properties. By comparing our results with some reported experimental data, this research contributes to the theoretical understanding of MOFs. It offers practical applications for their use in portable electronics, electric vehicles, and renewable energy grids. Overall, this study highlights the potential of MOFs to revolutionize sustainable energy storage solutions.
Keywords: Battery; MOFs