Technical Proceedings of the 2010 Clean Technology Conference and Trade Show

Clean Technology 2010

Chapter 1: Oil, Gas, Clean Coal & Nuclear

L. Xiao, J. Srinivasan, L. Subramanian
Accelrys, Inc, US
40 - 43
Cu, alumina, catalyst, nanoparticle
Oxide supported transition metal catalysts are widely used in variety of heterogeneous catalytic processes. Knowledge of the interaction of metals with oxide surfaces provides insight into understanding a broad variety of properties of the catalysts. However, relatively little is known about the interfaces due to lack of experimental evidence. In our work, the interaction between cupper clusters and -alumina (0001) surface were studied using density functional theory. We report the most energetically preferred structures and adsorption sites for Cu clusters on the aluminum-terminated -alumina surface which is demonstrated as the most stable (0001) surface.[2] Little effort has been made to investigate the environmental effect on the adsorption of Cu clusters on the -alumina (0001) surface. We examined adsorption of Cu clusters on fully hydroxylated -alumina surface and compared the results with that of the “dry” surface. The Cu-alumina system may serve as a prototype interface to help us establish knowledge on growth pathway of supported metal clusters.
The influence of surface termination on growth of cupper clusters