First-principles Study of Hydrogen Molecules Adsorbed on Al-doped BN Sheets

摘要

Hydrogen is a clean, abundant, no-toxic, renewable fuel and packs more energy per unit mass than others. It is important to find a efficient way to store it. Hydrogen molecules adsorbed on the Al doped BN sheets are investigated by using density function theory (DFT) calculations. The results indicate that the H_2 molecule is very easy to be absorbed on the doped BN sheet of B substituted by an Al atom (Al_B-BN), which is most stable structure in all the Al doped configurations. Therefore, A1b-BN is a promising material in storage H_2.