Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5423186 | Surface Science | 2012 | 12 Pages |
Abstract
⺠DFT is used to calculate surface energies for dry and hydrated SrTiO3(001) surfaces. ⺠Low-energy H2O adsorption geometries are identified for Ti-rich reconstructions. ⺠The formation of the low-energy dry RT2 structure is found to be kinetically limited. ⺠Surface reconstruction depends on competition of dehydration and desorption kinetics. ⺠XPS spectra support relative H2O adsorption behavior for 2 Ã 1 and c(4 Ã 2) surfaces.
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Chemistry
Physical and Theoretical Chemistry
Authors
A.E. Becerra-Toledo, J.A. Enterkin, D.M. Kienzle, L.D. Marks,