Theory-guided design accelerates solar-fuel catalysts from polyheptazine imides

Researchers developed and validated a reproducible theory based on many-body perturbation theory to predict how different metal ions affect the structure, band gaps, and light absorption of polyheptazine imides, testing 53 ions and eight synthesized materials; the results, confirmed by measurements of hydrogen peroxide production, enable faster, targeted design of solar-to-chemical catalysts for water splitting and CO2 reduction.