Investigating the Adsorption Behavior of Hydrogen Molecules on the Cu۲O (۰۰۲) Surface: A DFT Approach

Hydrogen represents a promising clean energy source that could potentially replace fossil fuels. Consequently, identifying suitable adsorbent structures for the hydrogen storage process is of critical importance. In this study, the adsorption behavior of hydrogen gas on the (۰۰۲) surface of Cu₂O was investigated using density functional theory (DFT). To analyze the interaction of hydrogen molecules with the surface, the density of states (DOS) was calculated using the Dmol۳ module. Based on these results, the Cu۲O (۰۰۲) surface can adsorb a maximum of ۳۰ hydrogen molecules (۳.۰۵ wt%). These findings confirm the high potential of the Cu۲O (۰۰۲) surface for storing significant amounts of hydrogen.

کلیدواژه ها:

Hydrogen storage ، Copper (I) oxide ، DFT ، Clean energy