Oxygen- and nitrogen-chemisorbed carbon nanostructures for Z-scheme photocatalysis applications

Here focusing on the very new experimental finding on carbon nanomaterials for solid-state electron mediator applications in Z-scheme photocatalysis, we have investigated different graphene-based nanostructures chemisorbed by various types and amounts of species such as oxygen (O), nitrogen (N) and hydroxyl (OH) and their electronic structures using density functional theory. The work functions of different nanostructures have also been investigated by us to evaluate their potential applications in Z-scheme photocatalysis for water splitting. The N-, O-N-, and N-N-chemisorbed graphene-based nanostructures (32 carbon atoms supercell, corresponding to lattice parameter of about 1 nm) are found promising to be utilized as electron mediators between reduction level and oxidation level of water splitting. The O- or OH-chemisorbed nanostructures have potential to be used as electron conductors between H-2-evolving photocatalysts and the reduction level (H+/H-2). This systematic study is proposed to understand the properties of graphene-based carbon nanostructures in Z-scheme photocatalysis and guide experimentalists to develop better carbon-based nanomaterials for more efficient Z-scheme photocatalysis applications in the future.