Hydrogen storage and catalytic properties of transition metal clusters: Bonding changes and saturation effects

PHYS 217

P. Tarakeshwar, tarakesh@unlv.nevada.edu1, T. J. Dhilip Kumar, dhilip.thogluva@unlv.edu1, and Balakrishnan Naduvalath, naduvala@unlv.nevada.edu2. (1) Department of Chemistry, University of Nevada, Las Vegas, 4505 Maryland Parkway, Las Vegas, NV 89054, (2) Department of Chemistry, University of Nevada Las Vegas, 4505 Maryland Parkway, Las Vegas, NV 89154
Most existing studies of hydrogen storage or catalysis on transition metal clusters have primarily involved a few adsorbate molecules. In the course of this presentation, we describe some of the recent results of our work on adsorbate saturation. In particular, we show how hydrogen saturation on small transition metal clusters leads to the formation of energetically stable hydrogen multicenter bonds. We also discuss how the strength of these bonds can be modulated either by changing the hydrogen concentration or by suitable alloying. The experimental relevance of these results in the context of hydrogen storage on complex metal hydrides and small-molecule catalysis is discussed.