Effect of van der Waals interactions on H-2 dissociation on clean and defected Ru(0001) surface

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Researchers

Research units

  • Lappeenranta University of Technology

Abstract

Ab initio computational methods are used to study the relevance of van der Waals interactions in the case of a hydrogen molecule adsorption on the Ru(0001) surface. In addition to the clean surface, the effects of ruthenium adatom and vacancy on the process are studied. The adsorption characteristics are analyzed in terms of two dimensional cuts of the potential energy surface (PES). Based on the earlier studies for such systems, we mostly concentrate on the trajectories where the hydrogen molecule approaches the surface in parallel orientation. The results indicate that for a clean Ru(0001) the calculations applying the non-local van der Waals potentials yield higher barriers for the dissociation of the H-2 molecule. Of the high symmetry sites on Ru(0001), the top site is found to be the most reactive one. The vacancy and ruthenium adatom sites exhibit high dissociation barriers compared with the clean surface.

Details

Original languageEnglish
Article number396
Number of pages9
JournalEuropean Physical Journal B
Volume86
Issue number9
Publication statusPublished - 25 Sep 2013
MoE publication typeA1 Journal article-refereed

    Research areas

  • GENERALIZED GRADIENT APPROXIMATION, INITIO MOLECULAR-DYNAMICS, DENSITY-FUNCTIONAL THEORY, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, HYDROGEN ADSORPTION, ADATOMS, 1ST-PRINCIPLES, OCCUPATION, ALGORITHM

ID: 13341161