Niobium Decorated 2D Biphenylene as High Capacity Hydrogen Storage Material: Combined DFT and AIMD Simulations

Key Points

• To explore the hydrogen storage capacity of niobium-decorated biphenylene using advanced simulations.
• Combined density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations were employed.
• The properties of niobium-decorated biphenylene were analyzed for hydrogen adsorption capabilities.
• Niobium decoration significantly enhances the hydrogen storage capacity of biphenylene.
• Hydrogen molecules interact favorably with the niobium sites, leading to improved storage performance.