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Roughening of hcp metal surfaces induced by nitrogen adsorption
1Institute of Electrochemistry, Ulm University, Albert-Einstein-Allee 47, D-89069 Ulm, Germany. payam.kaghazchi@uni-ulm.de
Abstract:
Using DFT calculations and thermodynamic considerations, the structure of Ru, Os, and Re hcp(1121) surfaces has been studied in the presence of a N(2) atmosphere. We find that N adsorption causes two-sided ridges consisting of hcp{1342} faces to form on the initially planar hcp(1121) surface. The rough hcp(1342) surface has a high density of low-coordinated atoms and is expected to show a high bond-breaking activity. Since the roughening of hcp(1121) is also favorable at elevated temperatures and pressures, it might be capable to change the activity of the hcp-catalysts.
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