New Way to Predict Light‑Driven Chemical Reactions

Scientists have found a fresh method to model how light powers chemical changes on tiny catalysts. Traditional calculations look only at the ground state, missing key details of how photons influence reactions. The new approach adds excited‑state information directly into energy diagrams, giving a clearer picture of reaction steps. This technique was tested on water splitting and oxygen production, common tasks for solar fuel research. Researchers used a single‑atom cobalt atom embedded in graphitic carbon nitride as the catalyst. By comparing ground and excited states, they could see which steps are actually feasible when light is present.The results show that some reactions thought to be easy in the ground state become harder once light is considered. Conversely, other steps are facilitated by excited electrons. This insight helps scientists design better catalysts that work under real sunlight, not just in theoretical models. Because the method uses standard computational tools, it can be applied to many other materials. It bridges the gap between simple theory and complex experiments. Researchers now have a practical recipe to predict photocatalytic behavior more accurately. Future work will expand the protocol to larger systems and different light sources, making it a valuable resource for renewable energy research.