The role of charge transfer in the oxidation state change of Ce atoms in the TM13–CeO2(111) systems (TM = Pd, Ag, Pt, Au): a DFT + U investigation

Theoretical Investigation of Small Transition-Metal Clusters Supported on the CeO2(111) Surface

(2014) Maurício J. Piotrowski et al.   Journal of Physical Chemistry C

Adsorption of Rh, Pd, Ir, and Pt on the Au(111) and Cu(111) Surfaces: A Density Functional Theory Investigation

(2014) Rafael L. H. Freire et al.   Journal of Physical Chemistry C

On the importance of metal–oxide interface sites for the water–gas shift reaction over Pt/CeO2 catalysts

(2013) Sara Aranifard et al.   JOURNAL OF CATALYSIS

Density Functional Investigation of the Adsorption of Ethanol–Water Mixture on the Pt(111) Surface

(2013) Polina Tereshchuk et al.   Journal of Physical Chemistry C

Direct modeling of the electrochemistry in the three-phase boundary of solid oxide fuel cell anodes by density functional theory: a critical overview

(2013) M. Shishkin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Titration ofCe3+Ions in theCeO2(111)Surface by Au Adatoms

(2013) Yi Pan et al.   PHYSICAL REVIEW LETTERS

Control of Metal Nanocrystal Size Reveals Metal-Support Interface Role for Ceria Catalysts

(2013) M. Cargnello et al.   SCIENCE

Several different charge transfer and Ce3+localization scenarios for Rh–CeO2(111)

(2013) Zhansheng Lu et al.   Journal of Materials Chemistry A

Ethanol and Water Adsorption on Close-Packed 3d, 4d, and 5d Transition-Metal Surfaces: A Density Functional Theory Investigation with van der Waals Correction

(2012) Polina Tereshchuk et al.   Journal of Physical Chemistry C

First-principles investigation of transition metal atom M (M = Cu, Ag, Au) adsorption on CeO2(110)

(2012) Lixia Cui et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hybrid density functional study of small Rhn(n=2−15)clusters

(2012) Juarez L. F. Da Silva et al.   PHYSICAL REVIEW B

Charge Redistribution Mechanisms of Ceria Reduction

(2012) O. Hellman et al.   PHYSICAL REVIEW LETTERS

A density functional theory study of small Au nanoparticles at CeO2 surfaces

(2011) Wen-Jun Zhu et al.   CATALYSIS TODAY

Effective coordination concept applied for phase change (GeTe)m(Sb2Te3)n compounds

(2011) Juarez L. F. Da Silva   JOURNAL OF APPLIED PHYSICS

Transition-metal 13-atom clusters assessed with solid and surface-biased functionals

(2011) Maurício J. Piotrowski et al.   JOURNAL OF CHEMICAL PHYSICS

Growth, Structure, and Stability of Ag on CeO2(111): Synchrotron Radiation Photoemission Studies

(2011) Dandan Kong et al.   Journal of Physical Chemistry C

Nature of Ag Islands and Nanoparticles on the CeO2(111) Surface

(2011) Paola Luches et al.   Journal of Physical Chemistry C

CO Oxidation Mechanism on CeO2-Supported Au Nanoparticles

(2011) Hyun You Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13

(2011) Maurício J. Piotrowski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effects of deposited Pt particles on the reducibility of CeO2(111)

(2011) Albert Bruix et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Thermodynamic, electronic and structural properties of Cu/CeO2 surfaces and interfaces from first-principles DFT+U calculations

(2010) Lucie Szabová et al.   JOURNAL OF CHEMICAL PHYSICS

Ag Adsorption on Reduced CeO2(111) Thin Films

(2010) Jason A. Farmer et al.   Journal of Physical Chemistry C

Adsorption, Oxidation State, and Diffusion of Pt Atoms on the CeO2(111) Surface

(2010) Albert Bruix et al.   Journal of Physical Chemistry C

Density Functional Theory Study of the Interaction of Cu, Ag, and Au Atoms with the Regular CeO2 (111) Surface

(2010) María Marta Branda et al.   Journal of Physical Chemistry C

Positive Charge States and Possible Polymorphism of Gold Nanoclusters on Reduced Ceria

(2010) Changjun Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theory of gold on ceria

(2010) Changjun Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory investigation of3d,4d, and5d13-atom metal clusters

(2010) Maurício J. Piotrowski et al.   PHYSICAL REVIEW B

Ab initio thermodynamic evaluation of Pd atom interaction with CeO2 surfaces

(2009) Adam D. Mayernick et al.   JOURNAL OF CHEMICAL PHYSICS

Interaction of Gold with Cerium Oxide Supports: CeO2(111) Thin Films vs CeOx Nanoparticles

(2009) M. Baron et al.   Journal of Physical Chemistry C

Oxygen Vacancy Clusters Promoting Reducibility and Activity of Ceria Nanorods

(2009) Xiangwen Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Gold, Copper, and Platinum Nanoparticles Dispersed on CeOx/TiO2(110) Surfaces: High Water-Gas Shift Activity and the Nature of the Mixed-Metal Oxide at the Nanometer Level

(2009) Joon B. Park et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic charge transfer between ceria surfaces and gold adatoms: a GGA+U investigation

(2009) Norge C. Hernández et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Oxygen vacancy clusters on ceria: Decisive role of ceriumfelectrons

(2009) Changjun Zhang et al.   PHYSICAL REVIEW B

Density-Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization onCeO2(111)

(2009) M. Verónica Ganduglia-Pirovano et al.   PHYSICAL REVIEW LETTERS

Covalent radii revisited

(2008) Beatriz Cordero et al.   DALTON TRANSACTIONS

Structure of gold atoms on stoichiometric and defective ceria surfaces

(2008) Changjun Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Photoemission Spectroscopy Study of Cu/CeO2Systems:  Cu/CeO2Nanosized Catalyst and CeO2(111)/Cu(111) Inverse Model Catalyst

(2008) Vladimír Matolín et al.   Journal of Physical Chemistry C

Redox Behavior of the Model Catalyst Pd/CeO2−x/Pt(111)

(2008) E. L. Wilson et al.   Journal of Physical Chemistry C

Au on (111) and (110) surfaces of CeO2: A density-functional theory study

(2008) Ying Chen et al.   SURFACE SCIENCE