Nucleation of Rh-n (n=1-5) Clusters on gamma-Al2O3 Surfaces: A Density Functional Theory Study

作者：Shi Xue Rong; Sholl David S^*

来源：Journal of Physical Chemistry C, 2012, 116(19): 10623-10631.

DOI：10.1021/jp301114n

The interaction of Rh-n (n = 1-5) clusters with nonhydrated gamma-Al2O3(100), hydrated gamma-Al2O3(100), and hydrated gamma-Al2O3(110) surfaces has been investigated using density functional theory methods. On these surfaces, Rh-3 prefers a triangular geometry, while Rh-4 and Rhs adopt 3D structures. On the (100) surfaces, Rh,, binds considerably more strongly on the nonhydrated surface than on the hydrated surface. On the hydrated (110) surface, Rh binds to surface hydroxyl groups, which is consistent with experimental observations. Characterizing the structure of Rh clusters makes it possible to identify the critical cluster size for nucleation on each surface.

• 出版日期2012-5-17