Dresden 2026 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 39: Hydrogen in Materials II

MM 39.4: Talk

Friday, March 13, 2026, 11:00–11:15, SCH/A215

A comparative density functional theory study of hydrogen adsorption in metal organic frameworks — •Ikutaro Hamada — Department of Precision Engineering, Graduate School of Engineering, The University of Osaka , Suita, Osaka 565-0871, Japan

Metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) have attracted considerable attention due to their design and synthesis flexibility, enabling applications in catalysis, gas adsorption, and separation. Among these, hydrogen storage is one of the most extensively studied properties of MOFs. However, their hydrogen storage capacity remains low, particularly at room temperature, which limits industrial and commercial applications. To design MOFs with enhanced hydrogen storage capability, it is essential to understand the microscopic details of hydrogen adsorption and absorption within these frameworks. In this work, we assess the accuracy of dispersion-inclusive exchange-correlation functionals against the coupled cluster method using hydrogen-benzene complexes, and we investigate hydrogen adsorption in UiO-66, UiO-67, and UiO-68 as prototypical MOFs. We will present details of our systematic exploration of the geometric and electronic structures of hydrogen molecules and their stability within UiO-66, UiO-67, and UiO-68.

Keywords: density functional theory; hydrogen storage; adsorption; metal-organic framework