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Issue 6, 2006
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Six-dimensional potential energy surface for H2 at Ru(0001)

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The six-dimensional (6D) potential energy surface (PES) for the H2 molecule interacting with a clean Ru(0001) surface has been computed accurately for the first time. Density functional theory (DFT) and a pseudopotential based periodic plane-wave approach have been used to calculate the electronic interactions between the molecule and the surface. Two different generalized gradient approximation (GGA) exchange–correlation functionals, PW91 and RPBE, have been adopted. Based on the DFT/GGA calculated potential energies, an analytical 6D PES has been constructed using the corrugation reducing procedure. A very accurate representation of the DFT/GGA data has been achieved, with an average error in the interpolation of about 3 meV and a maximum error not larger than about 30 meV. The top site is found to be the most reactive site for both functionals used, but PW91 predicts a higher reactivity than RPBE, with lower-energy and earlier-located dissociation barriers. The energetic corrugation displayed by the RPBE PES is larger than the PW91 PES while the geometric corrugation is smaller. The differences between the two PESs increase as the distance of the molecular center of mass to the surface decreases. A direct comparison with experimental investigations on H2/Ru(0001) could shed light on the suitability of these XC potentials often used in DFT calculations.

Graphical abstract: Six-dimensional potential energy surface for H2 at Ru(0001)

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Publication details

The article was received on 14 Sep 2005, accepted on 07 Nov 2005 and first published on 24 Nov 2005

Article type: Paper
DOI: 10.1039/B513033F
Citation: Phys. Chem. Chem. Phys., 2006,8, 688-696
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    Six-dimensional potential energy surface for H2 at Ru(0001)

    M. Luppi, R. A. Olsen and E. J. Baerends, Phys. Chem. Chem. Phys., 2006, 8, 688
    DOI: 10.1039/B513033F

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