Add to ORKGDensity functional theory st udies were performed to und erstand the early stage of graphene like structures nucleation and growth on Pd. Th e adsorption of C atoms on four Pd(111) surface models was examine d. We found adsorption energies ranging from -479 kJmol -1 , for a top site on a Pd( 111) surface, to -804 kJmol -1 , for a hollow-hcp site for Pd step-edge (111) surfaces. Local density of state curves analysis showed significant carbon/palladium bond hybridization. When in corporating new C atoms, these were attracted by the adatoms simulating a hexagonal ring. The calculations using a surface model containing steps, terrace and clusters su ggested that the nucleation of atomic C is promoted.Fil: Quiroga, Matías Abel Oscar. Consejo Na...
Nanoparticles exhibit characteristics that are different from bulk materials as well as from atoms r...
We have performed density-functional theory calculations to study the atomic structure of the K/Pd(1...
ABSTRACT: Early stages of carbon monolayer nucleation on the copper (111) surface are systematically...
To elucidate the graphene-like structures mechanisms growth over the M(1 1 1) surface (M = Pd, Pt an...
Results of ab initio electronic structure calculations of C on Pd(211), a vicinal of Pd(111), show a...
DFT calculations have been performed on a palladium cluster adsorbed on two different carbonaceous s...
The density functional formalism has been used to investigate the stability and the properties of sm...
Palladium is crucial for industry-related applications such as heterogeneous catalysis, energy produ...
Experimental evidence exists for the enhancement of the hydrogen storage capacity of porous carbons ...
The nucleation of graphene on a transition metal surface, either on a terrace or near a step edge, i...
Experimental evidence exists for the enhancement of the hydrogen storage capacity of porous carbons ...
Abstract: The atomic layer deposition (ALD) of platinum on carbon supports has been studied extensiv...
Employing density functional theory we studied microscopic mechanisms governing initial stages of gr...
To understand the nucleation of carbon atoms to form graphene on transition metal substrates during ...
The nucleation of graphene on a transition metal surface, either on a terrace or near a step edge, i...
Nanoparticles exhibit characteristics that are different from bulk materials as well as from atoms r...
We have performed density-functional theory calculations to study the atomic structure of the K/Pd(1...
ABSTRACT: Early stages of carbon monolayer nucleation on the copper (111) surface are systematically...
To elucidate the graphene-like structures mechanisms growth over the M(1 1 1) surface (M = Pd, Pt an...
Results of ab initio electronic structure calculations of C on Pd(211), a vicinal of Pd(111), show a...
DFT calculations have been performed on a palladium cluster adsorbed on two different carbonaceous s...
The density functional formalism has been used to investigate the stability and the properties of sm...
Palladium is crucial for industry-related applications such as heterogeneous catalysis, energy produ...
Experimental evidence exists for the enhancement of the hydrogen storage capacity of porous carbons ...
The nucleation of graphene on a transition metal surface, either on a terrace or near a step edge, i...
Experimental evidence exists for the enhancement of the hydrogen storage capacity of porous carbons ...
Abstract: The atomic layer deposition (ALD) of platinum on carbon supports has been studied extensiv...
Employing density functional theory we studied microscopic mechanisms governing initial stages of gr...
To understand the nucleation of carbon atoms to form graphene on transition metal substrates during ...
The nucleation of graphene on a transition metal surface, either on a terrace or near a step edge, i...
Nanoparticles exhibit characteristics that are different from bulk materials as well as from atoms r...
We have performed density-functional theory calculations to study the atomic structure of the K/Pd(1...
ABSTRACT: Early stages of carbon monolayer nucleation on the copper (111) surface are systematically...