Computational modelling of water oxidation catalysts
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2018Access:
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Soriano-López J.; Schmitt W.; García-Melchor, M., Computational modelling of water oxidation catalysts, Current Opinion in Electrochemistry, 7, 2018, 22-30Abstract:
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 development of energy conversion technologies based on this process,
followed by a brief description of the two main proposed reaction mechanisms. We next present
an overview of the different theoretical approaches adopted to describe this reaction, and
summarise the most recent computational works devoted specifically to the investigation of the OO
bond formation step. This latter part also includes a review of the advances in the modelling of
electrochemical energy barriers. The chemical descriptors proposed to rationalise the OER activity
and the theoretical methods developed to account for solvent effects, are also reviewed. Finally,
we present a selection of theoretical studies reported over the last two years to illustrate the
descriptive and predictive power of computational methods.
Author's Homepage:
http://people.tcd.ie/garciammhttp://people.tcd.ie/schmittw
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Author: Garcia Melchor, Max; Schmitt, Wolfgang
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Current Opinion in Electrochemistry7
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Full text availableKeywords:
Oxygen evolution reaction, Water oxidation, Density functional theory, Electrocatalysis, Reaction descriptors, Reaction mechanismsSubject (TCD):
Nanoscience & Materials , Smart & Sustainable Planet , Theoretical chemistry , fuel cells , renewable energies , water oxidationDOI:
https://doi.org/10.1016/j.coelec.2017.10.001Metadata
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