Multiple and nonlocal cation redox in Ca–Ce–Ti–Mn oxide perovskites for solar thermochemical applications

Ca 2/3 Ce 1/3 Ti 1/3 Mn 2/3 O 3 demonstrates promising two-step thermochemical H 2 production potential. Quantum-based modeling highlights A-site Ce 4+ reduction as the key factor in its redox activity, providing insights for further performance optimization.