A theory/experience description of support effects in carbon-supported catalysts
The support plays an important role for supported metal catalysts by positioning itself as a
macromolecular ligand, which conditions the nature of the active site and contributes …
macromolecular ligand, which conditions the nature of the active site and contributes …
Electronic substrate-mediated interactions
P Han, PS Weiss - Surface Science Reports, 2012 - Elsevier
We review electronic substrate-mediated interactions (SMIs), which stem from adsorption-
induced perturbations of substrate surface electronic states. We examine the experimental …
induced perturbations of substrate surface electronic states. We examine the experimental …
Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane
AA Dzhurakhalov, FM Peeters - Carbon, 2011 - Elsevier
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the
second generation of reactive empirical bond order Brenner inter-atomic potential. The …
second generation of reactive empirical bond order Brenner inter-atomic potential. The …
Elementary processes of H2 plasma-graphene interaction: A combined molecular dynamics and density functional theory study
E Despiau-Pujo, A Davydova, G Cunge… - Journal of Applied …, 2013 - pubs.aip.org
Elementary interactions between H atoms and monolayer graphene are investigated using
classical molecular dynamics (CMD) and density functional theory (DFT). CH interatomic …
classical molecular dynamics (CMD) and density functional theory (DFT). CH interatomic …
Hydrogen plasmas processing of graphene surfaces
E Despiau-Pujo, A Davydova, G Cunge… - Plasma Chemistry and …, 2016 - Springer
To assist the development of plasma processes to pattern graphene in a controlled way,
interactions between hydrogen plasma species (H, H+, H 2+) and various types of graphene …
interactions between hydrogen plasma species (H, H+, H 2+) and various types of graphene …
First-principles study of structural stability, magnetism, and hyperfine coupling in hydrogen clusters adsorbed on graphene
Using first-principles electronic-structure calculations, we studied the structural and
magnetic properties of various hydrogen clusters, including hydrogen monomer, dimers …
magnetic properties of various hydrogen clusters, including hydrogen monomer, dimers …
Structure and stability of small H clusters on graphene
The structure and stability of small hydrogen clusters adsorbed on graphene is studied by
means of density functional theory (DFT) calculations. Clusters containing up to six H atoms …
means of density functional theory (DFT) calculations. Clusters containing up to six H atoms …
H+ ion-induced damage and etching of multilayer graphene in H2 plasmas
A Davydova, E Despiau-Pujo, G Cunge… - Journal of Applied …, 2017 - pubs.aip.org
H+ ion-induced damage of multilayer graphene (MLG) is investigated using Molecular
Dynamics simulations as H 2 plasmas could provide a possible route to pattern graphene …
Dynamics simulations as H 2 plasmas could provide a possible route to pattern graphene …
A molecular dynamics investigation of buckling behaviour of hydrogenated graphene
Molecular dynamics simulations have been performed to characterise the stability behaviour
of graphene nanoribbons having different hydrogen coverage, subject to a uniaxial …
of graphene nanoribbons having different hydrogen coverage, subject to a uniaxial …
Ortho and para hydrogen dimers on G/SiC (0001): combined STM and DFT study
The hydrogen (H) dimer structures formed upon room-temperature H adsorption on single
layer graphene (SLG) grown on SiC (0001) are addressed using a combined theoretical …
layer graphene (SLG) grown on SiC (0001) are addressed using a combined theoretical …