The Investigation of Hydrogen Adsorption in MOF NU‐1501 with Different Metal Doping using Molecular Simulations

Abstract Metal‐organic frameworks with high surface areas are currently being widely used for in‐depth studies on hydrogen storage with the aim of discussing the difficulties created by environmental degradation caused by the burning of fossil fuels. Understanding the effect of varied metal ion doping on adsorption position and energy is crucial to understanding the adsorption process. The adsorption behavior of NU‐1501‐Al and NU‐1501‐Fe was investigated using a combination of Grand Canonical Monte Carlo and Density Functional Theory in this study. The calculations reveal that aluminum has a larger charge than iron and higher adsorption energy. As the loading increases, hydrogen is primarily adsorbed by metal atoms and the carbon atoms of the metal‐benzene ring are connected to metal‐oxygen atoms. The research hopes to provide molecular‐level insights into the adsorption behavior of porous materials doped with different metals, which could be used to screen materials that improve gas adsorption, separation, and other expansion characteristics.