We have performed a systematic investigation of 4-atom transition-metal (TM) clusters (TM = Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au) supported on the unreduced CeO<sub>2</sub>(111) surface using density functional theory calculations within the Perdew–Burke–Ernzerhof functional and on-site Coulomb interactions for the Ce <i>f</i>-states. We found two structure TM<sub>4</sub> patterns on CeO<sub>2</sub>(111), namely, two-dimensional (2D) arrays with zigzag orientation for Ru, Rh, Os, and Ir and tetrahedral three-dimensional (3D) configurations for Cu, Pd, Ag, Pt, and Au. Our analyses indicate that the occupation of the antibonding <i>d</i>-states and the hybridization of the TM <i>d</i>-states with O <i>p</i>-states play a crucial role in the...
The electronic structure and oxidation state of atomic Au adsorbed on a perfect CeO2(111) surface ha...
International audienceWe have investigated the role played by the atomic structure and reactivity of...
Understanding the molecular interaction behavior of transition metal nanoclusters lies at the heart ...
The interaction of Cu, Ag, and Au atoms with the regular terrace sites of the CeO2(111) surface has ...
We investigated the reactivity of CeO2- supported Pt4 cluster (denoted as Pt4/CeO2(111)) towards O2 ...
The geometric, energetic, and electronic properties of metal-supported metal clusters were examined ...
Periodic density functional calculations within the LDA+U and GGA+U formalisms have been carried for...
The electronic structure and oxidation state of atomic Au adsorbed on a perfect CeO2 (111) surface h...
Several experimental and theoretical studies have suggested that the formation of surface alloys or ...
Transition metal particles dispersed on oxide supports are used as heterogeneous catalysts in numero...
In nanometer clusters (NCs), each atom counts. It is the specific arrangement of these atoms that de...
Density functional theory (DFT) calculations were carried out to study the nucleation and growth mec...
A density functional theory (DFT) database of 66 Pt(111)/O formation energies is presented. We fit t...
The interaction of a series of different transition metal atoms with nanoparticulate CeO2 has been s...
We study subnanometer (sub-nm) Pt clusters supported by highly reducible oxide surfaces and establis...
The electronic structure and oxidation state of atomic Au adsorbed on a perfect CeO2(111) surface ha...
International audienceWe have investigated the role played by the atomic structure and reactivity of...
Understanding the molecular interaction behavior of transition metal nanoclusters lies at the heart ...
The interaction of Cu, Ag, and Au atoms with the regular terrace sites of the CeO2(111) surface has ...
We investigated the reactivity of CeO2- supported Pt4 cluster (denoted as Pt4/CeO2(111)) towards O2 ...
The geometric, energetic, and electronic properties of metal-supported metal clusters were examined ...
Periodic density functional calculations within the LDA+U and GGA+U formalisms have been carried for...
The electronic structure and oxidation state of atomic Au adsorbed on a perfect CeO2 (111) surface h...
Several experimental and theoretical studies have suggested that the formation of surface alloys or ...
Transition metal particles dispersed on oxide supports are used as heterogeneous catalysts in numero...
In nanometer clusters (NCs), each atom counts. It is the specific arrangement of these atoms that de...
Density functional theory (DFT) calculations were carried out to study the nucleation and growth mec...
A density functional theory (DFT) database of 66 Pt(111)/O formation energies is presented. We fit t...
The interaction of a series of different transition metal atoms with nanoparticulate CeO2 has been s...
We study subnanometer (sub-nm) Pt clusters supported by highly reducible oxide surfaces and establis...
The electronic structure and oxidation state of atomic Au adsorbed on a perfect CeO2(111) surface ha...
International audienceWe have investigated the role played by the atomic structure and reactivity of...
Understanding the molecular interaction behavior of transition metal nanoclusters lies at the heart ...