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H Adsorption On Rh (110) Surface

Published online by Cambridge University Press:  01 February 2011

Shao-Ping Chen
Shao-Ping Chen*
Affiliation:
sc@lanl.gov, Los Alamos National Laboratory, Theoretical Division, T-1, MS-B221, LANL, Los Alamos, New Mexico, 87545, United States, 505-667-7346, 505-606-0917
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Abstract

We have used the density functional theory to study the H adsorption phenomena on Rh (110) surface with H coverage from 0.33 to 2.00 mono-layers. We found H atom favors the three-fold coordinated site as observed experimentally. We confirmed the existence of 1x3-H (0.33 H coverage), 1x2-H (0.5 H coverage), 1x3-2H (0.66 H coverage), 1x1-2H (2.0 H coverage) ordered structures. We also found that the proposed 1x3-2H structure for H coverage of 0.66 is not the lowest energy configuration. We have proposed a new 1x3-2H structure which needs to be tested by future experiments. This is a preliminary report and a more detailed description of the work will be published later.

Keywords

HadsorptionRh
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 927: Symposium EE – Hydrogen Storage Materials , 2006 , 0927-EE03-20
Copyright
Copyright © Materials Research Society 2006

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