کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5423779 | 1395801 | 2009 | 6 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Stabilization of the (1 1 0) tetragonal zirconia surface by hydroxyl chemical transformation Stabilization of the (1 1 0) tetragonal zirconia surface by hydroxyl chemical transformation](/preview/png/5423779.png)
Different hydroxyl coverages on the (1Â 1Â 0) and (1Â 0Â 1) surfaces of tetragonal zirconia have been studied with periodic density functional theory. The tetragonal zirconia (1Â 1Â 0) surface is polar and intrinsically unstable. It is however very efficiently stabilized by hydroxyl formation which decreases the effective charge of surface oxygen atoms and hence avoids the electrostatic instability. The hydroxylation induces a strong stabilization of the (1Â 1Â 0) surface with respect to the non-polar (1Â 0Â 1) termination, and explains why the (1Â 1Â 0) surface of ZrO2 can be found in some catalytic preparations. Surface chemical transformation appears to be a more efficient way to stabilize the (1Â 1Â 0) surface in comparison with the surface reconstruction processes.
Journal: Surface Science - Volume 603, Issue 16, 15 August 2009, Pages 2526-2531