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 via photocatalytic processes. We considered a core-shell structure formed by placing a carbon nitride nanowire inside a carbon nanotube to achieve this goal. Photo-generated holes on the carbon nanotube surface promote water splitting. Driven by intrinsic electrostatic field in the core-shell structures, protons produced by water splitting penetrate the carbon nanotube and react with photo-generated electrons on the carbon nitride nanowire to produce hydrogen molecules in the carbon nanotube. Because carbon nanotubes have high hydrogen storage capacity, this core-shell structure can serve as a candidate system for photocatalytic water splitting and safe hydrogen storage.

Automated summary

Based on first-principles calculations, this study proposed an integral strategy for the production and storage of hydrogen in carbon nanotubes via photocatalytic processes. The core-shell structure, formed by placing a carbon nitride nanowire inside a carbon nanotube, enables effective water splitting and hydrogen generation. The high hydrogen storage capacity of carbon nanotubes makes this core-shell structure a promising candidate system for photocatalytic water splitting and safe hydrogen storage.