Alfredsson, M and Catlow, CRA and Paulidou, A and Nix, RM (2002) Evidence of surface reconstructions and incorporation of oxygen into the oxide framework on the hydroxylated La2O3{001} surface. CHEM COMMUN (18) 2128 - 2129. 10.1039/b205528g.
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Abstract
By performing first-principles Molecular Dynamics simulations at 300 K, we show that water dissociates on the A-La2O3{001} surface giving rise to one exclusive type of hydroxyl-group, which is associated with a surface reconstruction, incorporating an additional oxygen ion into the oxide subsurface, yielding a surface structure that is oxygen rich.
| Type: | Article |
|---|---|
| Title: | Evidence of surface reconstructions and incorporation of oxygen into the oxide framework on the hydroxylated La2O3{001} surface |
| DOI: | 10.1039/b205528g |
| Keywords: | MOLECULAR-DYNAMICS, AB-INITIO, WATER, MGO |
| UCL classification: | UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Earth Sciences |
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