A DFT study of the hematite surface state in the presence of H2, H2O and O2
- 30 April 2013
- journal article
- Published by Elsevier BV in Surface Science
- Vol. 610, 7-15
- https://doi.org/10.1016/j.susc.2012.12.012
Abstract
No abstract availableThis publication has 35 references indexed in Scilit:
- Analyses of oxide films grown on AISI 304L stainless steel and Incoloy 800HT exposed to supercritical water environmentJournal of Nuclear Materials, 2011
- Role of CO2 in ethylbenzene dehydrogenation over Fe2O3(0001) from first principlesJournal of Molecular Catalysis A: Chemical, 2011
- A Theoretical Study of the H-Abstraction Reactions from HOI by Moist Air Radiolytic Products (H, OH, and O (3P)) and Iodine Atoms (2P3/2)The Journal of Physical Chemistry A, 2011
- First-Principles Study of Photoinduced Water-Splitting on Fe2O3The Journal of Physical Chemistry C, 2011
- Structure of clean and hydrated α-Al2O3 (11̄02) surfaces: implication on surface chargePhysical Chemistry Chemical Physics, 2011
- Characterization of oxide films formed on alloy 182 in simulated PWR primary waterJournal of Nuclear Materials, 2009
- Hybrid density functional theory study of the high-pressure polymorphs ofhematitePhysical Review B, 2009
- First-principles calculation of the structure and magnetic phases of hematitePhysical Review B, 2004
- From ultrasoft pseudopotentials to the projector augmented-wave methodPhysical Review B, 1999
- Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U studyPhysical Review B, 1998