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Dynamics of N2 sticking on W(100): the decisive role of van der Waals interactions

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Abstract

The reactive dynamics of N2 on W(100) has been investigated by means of quasi-classical trajectory calculations using an interpolated six-dimensional potential energy surface (PES) based on density functional theory energies obtained employing the vdW-DF2 functional. The dynamics are compared to those obtained using the PW91 functional and to experimental data. The results show that the new PES provides a significant improvement in the description of the reactivity in this system. We show that the long standing problem that constituted the large qualitative disagreement between the simulations performed with the PW91-PES and the experiments was due to the presence of energy barriers in the entrance channel that disappear when vdW forces are accounted for.

Graphical abstract: Dynamics of N2 sticking on W(100): the decisive role of van der Waals interactions

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Publication details

The article was received on 04 Jun 2018, accepted on 03 Jul 2018 and first published on 04 Jul 2018


Article type: Communication
DOI: 10.1039/C8CP03515F
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Dynamics of N2 sticking on W(100): the decisive role of van der Waals interactions

    A. Peña-Torres, H. F. Busnengo, J. I. Juaristi, P. Larregaray and C. Crespos, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP03515F

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