First principles spin-polarized total energy calculations using density functional theory (DFT) within generalized gradient approximation (GGA) were performed to investigate the electronic structure of Pt monolayer on Fe(001) and the bonding at Pt-Fe and its effect on O atom chemisorption. Layer-by-layer density of states (DOS) for Pt/Fe(001) against the reference system sunreconstructed Pt(001) and Fe(001) show a peak of Pt d states at the Fermi level and a spin polarization of Pt dzz states. Charge redistribution at Pt-Fe interface shows charge transfer from the Pt and Fe atom sites towards the Pt-Fe bonds verifying strong bimetallic bonding. Similar charge redistribution is observed for Pt(001) with increase in charges at surface Pt-Pt b...
Adsorption of Au atoms and Au-2 and Au-4 clusters on Pt(111)-supported bilayer FeO film were studied...
Metal modified metal oxides are promising and economical catalysts for important processes such as C...
Simulations based on density functional theory are used to study the electronic and electrostatic pr...
First principles spin-polarized total energy calculations using density functional theory (DFT) with...
The geometrical and electronic structures of a chemically disordered face-centered-cubic- (fcc) FePt...
International audienceQuantum-chemical ab initio calculations are performed to give a thorough descr...
We perform a detailed analysis of the modifications in the electronic properties when an OH radical ...
Adsorption of O, O-2, and OH on Pt(111), Pt(100), and Pt(110) surfaces was studied using periodic DF...
A comparative study of the unreacted and reacted uniaxially strained Pt(111) and the layered (111)-P...
In this work we present results of a periodic density-functional theory study of the adsorption of c...
Periodic density functional theory calculations on carbon monoxide (CO) adsorbed atop on platinum–os...
A comparative study of the unreacted and reacted uniaxially strained Pt(111) and the layered (111)-P...
We report on the chemical adsorption mechanism of atomic oxygen on the Pt(111) surface using angle-r...
The ultrathin oxide films of bilayer FeO and trilayer FeO2 superstructures on Pt(111) with periodici...
The bonding of atomic oxygen on Pt(111) and Rh(111) was examined using density functional theory in ...
Adsorption of Au atoms and Au-2 and Au-4 clusters on Pt(111)-supported bilayer FeO film were studied...
Metal modified metal oxides are promising and economical catalysts for important processes such as C...
Simulations based on density functional theory are used to study the electronic and electrostatic pr...
First principles spin-polarized total energy calculations using density functional theory (DFT) with...
The geometrical and electronic structures of a chemically disordered face-centered-cubic- (fcc) FePt...
International audienceQuantum-chemical ab initio calculations are performed to give a thorough descr...
We perform a detailed analysis of the modifications in the electronic properties when an OH radical ...
Adsorption of O, O-2, and OH on Pt(111), Pt(100), and Pt(110) surfaces was studied using periodic DF...
A comparative study of the unreacted and reacted uniaxially strained Pt(111) and the layered (111)-P...
In this work we present results of a periodic density-functional theory study of the adsorption of c...
Periodic density functional theory calculations on carbon monoxide (CO) adsorbed atop on platinum–os...
A comparative study of the unreacted and reacted uniaxially strained Pt(111) and the layered (111)-P...
We report on the chemical adsorption mechanism of atomic oxygen on the Pt(111) surface using angle-r...
The ultrathin oxide films of bilayer FeO and trilayer FeO2 superstructures on Pt(111) with periodici...
The bonding of atomic oxygen on Pt(111) and Rh(111) was examined using density functional theory in ...
Adsorption of Au atoms and Au-2 and Au-4 clusters on Pt(111)-supported bilayer FeO film were studied...
Metal modified metal oxides are promising and economical catalysts for important processes such as C...
Simulations based on density functional theory are used to study the electronic and electrostatic pr...