Browsing Chemistry by Subject "Reaction descriptors"
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Computational modelling of water oxidation catalysts
(2018)In this opinion, we review the state-of-the-art in the modelling of the water oxidation reaction catalysed by homogeneous and heterogeneous systems. We start by introducing the potential and current limitations in the ... -
Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential
(2019)A major roadblock in realizing large-scale production of hydrogen via electrochemical water splitting is the cost and inefficiency of current catalysts for the oxygen evolution reaction (OER). Computational research has ...