PHYS 536 |
| As a prototype of three-center-two-electron system, the μ-hydrido-bridged diborane (B2H6) molecule has been studied extensively. The understanding of the diborane chemistry on metal surfaces is useful in the exploration of boron-hydride-based materials as potential hydrogen storage material. Herein, we used density functional theory slab calculations to investigate the dissociation reaction of B2Hx on a Pt(111) surface. We obtained the dissociation reaction energetics of B2Hx on the surface and made a comparison with that in the gas phase. Our results indicated that the terminal B-H bonds of the adsorbed B2Hx are easy to break, resulted in the formation of coadsorbed B2Hx-1 and H adatom. In the adsorbed B2Hx-1, the bridging hydrogen atom was transferred to the terminal position. These dissociation and isomerization reactions are clearly catalyzed by the Pt(111) surface. This is in direct contrast with a gas phase B2H6 molecule in which the bridging hydrogen atoms are energetically easier to dissociate than the terminal hydrogen atoms. |
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PHYS Poster Session - General Theory
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster
Sci-Mix
Division of Physical Chemistry |