The stability of the hydroxylated (0001) surface of α-Al2O3

被引:138
作者
Lodziana, Z
Norskov, JK
Stoltze, P
机构
[1] DTU, Ctr Atom Scale Mat Phys, DK-2800 Lyngby, Denmark
[2] Aalborg Univ Esbjerg, Dept Chem & Appl Engn Sci, DK-6700 Esbjerg, Denmark
关键词
D O I
10.1063/1.1574798
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Self-consistent density functional calculations of the hydroxylated (0001) corundum surfaces are presented. It is demonstrated that the hydroxylated surfaces are the most stable under most, but not all, conditions. Hydroxylation significantly lowers the surface free energy of alpha-alumina. The stability of the hydrated surface resolves the discrepancies between the morphology of the alpha-alumina (0001) surface observed under ultra-high vacuum, and at ambient conditions. A method for the calculation of the equilibrium surface stoichiometry is proposed. The proposed approach provides a valuable connection between theoretical calculations and experiments with metal oxides. (C) 2003 American Institute of Physics.
引用
收藏
页码:11179 / 11188
页数:10
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