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

Chem Commun (Camb). 2019 Nov 18;55(89):13418-13421. doi: 10.1039/c9cc06736a. Epub 2019 Oct 22.

Abstract

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, Mg2MnO4, from the exhaustive theoretical exploration of the chemical space of X (=Mg and Ca), Mn and O.