Photocatalytic hydrogen production and storage in carbon nanotubes: a first-principles study.

As it is a promising clean energy source, the production and storage of hydrogen are crucial techniques. Here, based on first-principles calculations, we proposed an integral strategy for the production and storage of hydrogen in carbon nanotubes photocatalytic processes. We considered a core-shell structure formed by placing a carbon nitride nanowire inside a carbon nanotube to achieve this goal.