Computational Design of Materials for Photocatalytic Hydrogen Generation and Separation

Hydrogen energy is treated as a promising renewable green energy source for the worldwide growing energy demands. To produce this sustainable energy, photocatalytic water splitting has attracted wide attentions.

However, it suffers from a bottleneck problem originated from the readily mixture of hydrogen and oxygen species, which poses safety issue and undermines yield of hydrogen and oxygen molecules, thus hindering its large-scale practical applications.

To tackle this challenge, we plan to design nanocomposite structures based on low-dimensional graphene-like materials for photocatalytic hydrogen production and separation via the theoretical simulations.

The unique structural feature endows low-dimensional nanomaterials with excellent physical and chemical properties for catalytic reaction.

Importantly, thanks to the selective permeability of protons, the atomically thin graphene-like materials can be used as a sieve to isolate the hydrogen molecules generated by protons reduction from the oxygen species, preventing the serious reverse reaction.

Through our project, we aim to establish a rational design principle for the optimal catalysts screening and achieve the atomic-level structural design and manipulation of low-dimensional based materials with excellent performance.

In addition, as the proton penetration is the central part to bridge the proton generation process and hydrogen production, we also want to identify the mechanism of proton tunneling and improve the proton penetration rate for the further applications.

This Sol2H2 project provides an efficient and imperative approach for both fundamental research and practical application in hydrogen energy.