Investigation of Adsorption, Dissociation, and Hydrogen Diffusion Through V-Ni-Zr Alloys Surface for Hydrogen Purification: First Principle Method

Hydrogen is an alternative source of fuel to replace fossil fuels. Its byproduct is water, and it is environmentally friendly. To meet the United Nations goal of zero greenhouse gas emissions by 2050, hydrogen generation and purification must be capable of meeting the annual demand for fossil fuel. Vanadium (V) is a potential material to replace Pd-based metals due to its high diffusion. However, due to its high solubility, it suffers severe hydrogen embrittlement. Moreso, alloying with vanadium, such as Nickel (Ni), has lowered its solubility. Hence, this study used the first principle calculation technique based on density functional theory (DFT) to investigate the Hydrogen (H) atom’s adsorption, diffusion, and permeability characteristics on the V-Ni-Zr alloy surface. The hydrogen diffusion path from the hollow site (HS) through the bridge site (BS) to the tetrahedral interstitial site (TS) was investigated. Because of its low activation energy, the material may be employed for H2 storage and purification by changing the alloy composition. Before hydrogen embrittlement occurs, we also look at the diffusion rate over time. This research can be used as a starting point for the experiment.