Porous BN for hydrogen generation and storage

Hydrogen is a highly appealing renewable energy resource, while hydrogen generation and storage for practical applications remain a great challenge at present. Herein, porous monolayer boron nitride, named p-BN, is proposed based on first-principles calculations. Compared with the perfect h-BN, the band gap of p-BN is decreased by about 0.7 eV. Interestingly, the band gap of p-BN can be easily modulated, and the C-doped p-BN possesses a moderate band gap of 1.8 eV, which can exhibit strong adsorption in the visible light region. Additionally, p-BN exhibits higher ability in hydrogen storage than h-BN, due to its large specific surface area. The adsorption energy of hydrogen on p-BN can be further improved by Li decoration. The hydrogen storage on one side of the Li-decorated p-BN reaches a maximum of 7.5 wt%, with an adsorption energy of 160 meV. Consequently, p-BN has great potential to be utilized in both hydrogen generation and storage for practical applications.