Related Experiment Video
Updated: Apr 25, 2026

Determining the Chemical Composition of Corrosion Inhibitor/Metal Interfaces with XPS: Minimizing Post Immersion Oxidation
Published on: March 15, 2017
Theoretical study of the adsorption of benzene on coinage metals
Werner Reckien1, Melanie Eggers1, Thomas Bredow1
1Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn, Beringstr. 4, 53115 Bonn, Germany.
Abstract:
The adsorption of benzene on the M(111), M(100) and M(110) surfaces of the coinage metals copper (M = Cu), silver (M = Ag) and gold (M = Au) is studied on the basis of density functional theory (DFT) calculations with an empirical dispersion correction (D3). Variants of the Perdew-Burke-Ernzerhof functionals (PBE, RPBE and RevPBE) in combination with different versions of the dispersion correction (D3 and D3(BJ)) are compared. PBE-D3, PBE-D3(BJ) and RPBE-D3 give similar results which exhibit a good agreement with experimental data. RevPBE-D3 and RevPBE-D3(BJ) tend to overestimate adsorption energies. The inclusion of three-center terms (PBE-D3(ABC)) leads to a slightly better agreement with the experiment in most cases. Vertical adsorbate-substrate distances are calculated and compared to previous theoretical results. The observed trends for the surfaces and metals are consistent with the calculated adsorption energies.
More Related Videos
Related Concept Videos
Adsorption Isotherms II
Structure of Benzene: Molecular Orbital Model
Structure of Benzene: Kekulé Model
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation
Adsorption Isotherms I
Benzene to 1,4-Cyclohexadiene: Birch Reduction Mechanism

