Researchers used computational screening to test atom substitutions in MA2N4 monolayers, a family of two-dimensional materials. They identified 17 stable semiconducting compounds, and five of them look promising for the oxygen evolution half of photocatalytic water splitting. The work is based on density functional theory, so it is still at the simulation stage, but it gives experimental chemists specific materials to try in the lab. The goal is to produce hydrogen directly from sunlight and water, which could eventually replace fossil-fuel-based hydrogen production. That matters for decarbonization because most hydrogen today comes from natural gas or coal. Real solar fuels are still a long way off, but this kind of basic materials science is the first step toward making them practical.
