Density functional study of the adsorbtion and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS2
Artikel i vetenskaplig tidskrift, 2009

Accurate calculations of adsorption energies of cyclic molecules are of key importance in investigations of, e.g., hydrodesulfurization (HDS) catalysis. The present density functional theory (DFT) study of a set of important reactants, products, and inhibitors in HDS catalysis demonstrates that van der Waals interactions are essential for binding energies on MoS2 surfaces and that DFT with a recently developed exchange-correlation functional (vdW-DF) accurately calculates the van der Waals energy. Values are calculated for the adsorption energies of butadiene, thiophene, benzothiophene, pyridine, quinoline, benzene, and naphthalene on the basal plane of MoS2, showing good agreement with available experimental data, and the equilibrium geometry is found as flat at a separation of about 3.5 Å for all studied molecules. This adsorption is found to be due to mainly van der Waals interactions. Furthermore, the manifold of adsorption-energy values allows trend analyses to be made, and they are found to have a linear correlation with the number of main atoms. © 2009 American Institute of Physics.

Författare

PG Moses

Danmarks Tekniske Universitet (DTU)

J. J. Mortensen

Danmarks Tekniske Universitet (DTU)

Bengt Lundqvist

Chalmers, Teknisk fysik, Material- och ytteori

Jens K. Norskov

Danmarks Tekniske Universitet (DTU)

Journal of Chemical Physics

0021-9606 (ISSN) 1089-7690 (eISSN)

Vol. 130 104709-

Ämneskategorier

Den kondenserade materiens fysik

DOI

10.1063/1.3086040