Water Adsorption and Its Effect on the Stability of Low Index Stoichiometric and Reduced Surfaces of Ceria

Molinari, Marco; C. Parker, Stephen; C. Sayle, Dean; Saiful Islam, M.

doi:10.1021/jp300576b

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Water Adsorption and Its Effect on the Stability of Low Index Stoichiometric and Reduced Surfaces of Ceria

Published in The Journal of Physical Chemistry C • Feb 29, 2012

Authors:

Marco Molinari

Stephen C. Parker

Dean C. Sayle

Abstract

The influence of water on the redox properties of ceria is pivotal to its widespread exploitation spanning a variety of applications. Ab initio simulation techniques based on DFT-GGA+U are used to investigate the water–ceria system including associative (H2O) and dissociative (−OH) adsorption/desorp...

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Subject

Adsorption

Stoichiometry

Dissociation (chemistry)

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