scholarly journals A topological model for predicting adsorption energies of polycyclic aromatic hydrocarbons on late-transition metal surfaces

2019 ◽  
Vol 4 (2) ◽  
pp. 410-417
Author(s):  
Zhao-Bin Ding ◽  
Matteo Tommasini ◽  
Matteo Maestri
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Transition Metal ◽  
Aromatic Hydrocarbons ◽  
Topological Model ◽  
Late Transition Metal ◽  
Formation Enthalpies ◽  
Transition Metal Surfaces ◽  
Polycyclic Aromatic ◽  
Adsorption Energies ◽  
Late Transition

A topological model for the adsorption of PAHs is derived based on an analogy with the formation enthalpies of metal complexes.

Competitive Hydrogenation between Linear Alkenes and Aromatics on Close-Packed Late Transition Metal Surfaces

2018 ◽  
Vol 123 (13) ◽  
pp. 8370-8378
Author(s):  
Haoran He ◽  
Anish Dasgupta ◽  
Robert M. Rioux ◽  
Randall J. Meyer ◽  
Michael J. Janik
Keyword(s):  
Transition Metal ◽  
Metal Surfaces ◽  
Late Transition Metal ◽  
Transition Metal Surfaces ◽  
Competitive Hydrogenation ◽  
Late Transition

Oxidation of Polycyclic Aromatic Hydrocarbons with Hydrogen Peroxide in the Presence of Transition Metal Mono-Substituted Keggin-Type Polyoxometalates

ChemCatChem ◽  
2011 ◽  
Vol 3 (4) ◽  
pp. 771-779 ◽  
Author(s):  
Ana C. Estrada ◽  
Mário M. Q. Simões ◽  
Isabel C. M. S. Santos ◽  
M. Graça P. M. S. Neves ◽  
José A. S. Cavaleiro ◽  
...  
Keyword(s):  
Hydrogen Peroxide ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Transition Metal ◽  
Aromatic Hydrocarbons ◽  
Keggin Type ◽  
Polycyclic Aromatic

scholarly journals Methanol Adsorption on Graphene

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Elsebeth Schröder
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
First Principles ◽  
Density Functional ◽  
Dispersion Interactions ◽  
High Coverage ◽  
Methanol Adsorption ◽  
Polycyclic Aromatic ◽  
Adsorption Energies ◽  
Good Agreement

The adsorption energies and orientation of methanol on graphene are determined from first-principles density functional calculations. We employ the well-tested vdW-DF method that seamlessly includes dispersion interactions with all of the more close-ranged interactions that result in bonds like the covalent and hydrogen bonds. The adsorption of a single methanol molecule and small methanol clusters on graphene is studied at various coverages. Adsorption in clusters or at high coverages (less than a monolayer) is found to be preferable, with the methanol C-O axis approximately parallel to the plane of graphene. The adsorption energies calculated with vdW-DF are compared with previous DFT-D and MP2-based calculations for single methanol adsorption on flakes of graphene (polycyclic aromatic hydrocarbons). For the high coverage adsorption energies, we also find reasonably good agreement with previous desorption measurements.

Optimizing bidentate N-heterocyclic carbene ligands for the modification of late transition metal surfaces – new insights through theory

2019 ◽  
Vol 21 (45) ◽  
pp. 24926-24934
Author(s):  
Melanie C. Börner ◽  
Johannes Neugebauer
Keyword(s):  
Transition Metal ◽  
Noble Metal ◽  
Metal Surfaces ◽  
Late Transition Metal ◽  
Adsorption Behaviour ◽  
Key Factors ◽  
Carbene Ligands ◽  
Transition Metal Surfaces ◽  
Late Transition

We identify key factors determining the adsorption behaviour of bidentate NHCs on noble metal surfaces.

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