Washington DC, March 16 -- Scientists have developed a powerful new computational method that could accelerate the search for next-generation materials capable of turning sunlight into useful chemical energy.

The work focuses on polyheptazine imides, a promising class of carbon nitride materials that absorb visible light and can drive reactions such as hydrogen production, carbon dioxide conversion, and hydrogen peroxide synthesis.

By analysing how 53 different metal ions influence the structure and electronic behaviour of these materials, researchers created a framework that predicts which combinations will perform best.

Photocatalysis offers a promising way to convert the vast supply of sunlight into useful chemical energy. Among the...