H2 Adsorption on 3d Transition Metal Clusters: A Combined Infrared Spectroscopy and Density Functional Study
The adsorption of H2 on a series of gas-phase transition metal (scandium, vanadium, iron, cobalt, and nickel) clusters containing up to 20 metal atoms is studied using IR-multiple photon dissociation spectroscopy complemented with density functional theory based calculations. Comparison of the exper...
Saved in:
Published in | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 112; no. 6; pp. 1139 - 1149 |
---|---|
Main Authors | , , , , , |
Format | Journal Article |
Language | English |
Published |
United States
American Chemical Society
14.02.2008
|
Online Access | Get full text |
Cover
Loading…
Summary: | The adsorption of H2 on a series of gas-phase transition metal (scandium, vanadium, iron, cobalt, and nickel) clusters containing up to 20 metal atoms is studied using IR-multiple photon dissociation spectroscopy complemented with density functional theory based calculations. Comparison of the experimental and calculated spectra gives information on hydrogen-bonding geometries. The adsorption of H2 is found to be exclusively dissociative on Sc n O+, V n +, Fe n +, and Co n +, and both atomic and molecularly chemisorbed hydrogen is present in Ni n H m + complexes. It is shown that hydrogen adsorption geometries depend on the elemental composition as well as on the cluster size and that the adsorption sites are different for clusters and extended surfaces. In contrast to what is observed for extended metal surfaces, where hydrogen has a preference for high coordination sites, hydrogen can be both 2- or 3-fold coordinated to cationic metal clusters. |
---|---|
Bibliography: | istex:F677EBDDA8E55B3E5C314203A7E5DDDFEF598313 ark:/67375/TPS-ZRMSCV7Q-3 ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
ISSN: | 1089-5639 1520-5215 |
DOI: | 10.1021/jp076702t |