Enhancing hydrogen desorption in MgH2: A DFT study on the effects of copper and zinc doping

Magnesium hydride (MgH2) stands out as a promising hydrogen storage material due to its high capacity, but faces challenges such as high desorption temperatures. This study employs density functional theory (DFT) calculations to explore the impact of copper (Cu) and zinc (Zn) doping on MgH2. We find that Cu doping, particularly at 12.5 wt%, significantly reduces the activation energy for hydrogen desorption to 65.2 kJ/mol, a marked improvement over pure MgH2. Conversely, Zn doping shows varied effects with higher activation energies observed across different concentrations. These results underscore Cu's potential as a catalyst to enhance hydrogen release kinetics in MgH2, offering insights crucial for optimizing hydrogen storage technologies. This research contributes to advancing the understanding and application of MgH2-based systems for efficient hydrogen utilization in sustainable energy solutions.