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