DFT investigation of the surface defect structure of BN semiconductor materials that produce green hydrogen with high efficiency

The search for renewable energy sources is a critical issue in today's energy development. Hydrogen, as an emerging and green energy source, can be used for energy storage and power generation due to its high efficiency, environmental friendliness, and versatility. During its utilization, hydrogen (H₂) burns or undergoes conversion in fuel cells to produce electricity, generating only water without greenhouse gas emissions or other pollutants, making it a zero-carbon energy source. However, the environmental benefits of hydrogen depend on its production method. Currently, hydrogen is mainly produced through three methods: grey hydrogen (derived from fossil fuels with high CO₂ emissions), blue hydrogen (which utilizes carbon capture technology to reduce emissions), and the most promising green hydrogen (produced by water electrolysis using renewable energy, achieving zero emissions). Additionally, hydrogen can serve as a long-term energy storage medium, helping to address the intermittency issues of renewable energy sources. Despite its promising prospects, hydrogen energy still faces challenges such as high production costs, insufficient infrastructure, and energy conversion efficiency limitations. Promoting the widespread adoption of green hydrogen requires further cost reduction, expansion of distribution networks, and advancements in technological innovation. In this study, DFT (Density Functional Theory) simulations are used to investigate hydrogen production via water splitting on defective hexagonal boron nitride (h-BN). By analyzing electron density maps and partial density of states (PDOS), the study aims to identify the most favorable defect structures, providing new and promising approaches for hydrogen storage and production.