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With the increasing energy demand, developing renewable fuel production strategies such as photoelectrocatalytic hydrogen production is critical to mitigating the global climate change. In this work, we experimentally validate a new stable and photoactive material, Mg 2 MnO 4 , from the exhaustive theoretical exploration of the chemical space of X (=Mg and Ca), Mn and O.

Unveiling new stable manganese based photoanode materials via theoretical high-throughput screening and experiments