Oxford, G.
and Chaka, A.
(2012),
Structure and stability of hydrated ß-MnO2 surfaces, Journal of Physical Chemistry C
(Accessed May 11, 2025)
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Structure and stability of hydrated ß-MnO2 surfaces
Published
Author(s)
,
Abstract
Hydration of the β-MnO2 (110), (100), and (101) surfaces is investigated using a combination of periodic density functional theory and ab initio thermodynamics. Fully hydrated surfaces are found to be significantly more stable than the stoichiometric ones up to temperatures in the range of 650 K to 730 K at ambient oxygen and water partial pressures. A mixture of molecular and dissociative water adsorption is predicted to occur on the (110) and (101) surfaces, while the (100) surface does not dissociate water. Differences in surface relaxations and vibrational spectra are discussed and can be used to identify the type of adsorption mode.Citation
Journal of Physical Chemistry C
Pub Type
Journals
Keywords
ab initio thermodynamics, density functional theory, manganese dioxide, water adsorption, surfaces
Citation
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Created May 8, 2012, Updated October 12, 2021