On the electronic, structural, and thermodynamic properties of Au supported on α-Fe2O3 surfaces and their interaction with CO

Activation of Molecular Oxygen and the Nature of the Active Oxygen Species for CO Oxidation on Oxide Supported Au Catalysts

(2014) D. Widmann et al.   ACCOUNTS OF CHEMICAL RESEARCH

Defective α-Fe2O3(0001): An ab Initio Study

(2014) Manh-Thuong Nguyen et al.   CHEMPHYSCHEM

Photo-driven oxidation of water on α-Fe2O3 surfaces: An ab initio study

(2014) Manh-Thuong Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the preparation method on the catalytic activity and stability of Au/Fe2O3 catalysts in the low-temperature water–gas shift reaction

(2013) M.A. Soria et al.   APPLIED CATALYSIS A-GENERAL

Water adsorption and dissociation on α-Fe2O3(0001): PBE+U calculations

(2013) Manh-Thuong Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

The Role of Reducible Oxide–Metal Cluster Charge Transfer in Catalytic Processes: New Insights on the Catalytic Mechanism of CO Oxidation on Au/TiO2 from ab Initio Molecular Dynamics

(2013) Yang-Gang Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Surface properties of clean and Au or Pd covered hematite (α-Fe2O3) (0001)

(2012) Adam Kiejna et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

High Water−Gas Shift Activity in TiO2(110) Supported Cu and Au Nanoparticles: Role of the Oxide and Metal Particle Size

(2009) José A. Rodríguez et al.   Journal of Physical Chemistry C

Anchoring Sites for Initial Au Nucleation on CeO2{111}: O Vacancy versus Ce Vacancy

(2009) Changjun Zhang et al.   Journal of Physical Chemistry C

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Reaction Mechanisms for the CO Oxidation on Au/CeO2Catalysts: Activity of Substitutional Au3+/Au+Cations and Deactivation of Supported Au+Adatoms

(2009) Matteo Farnesi Camellone et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY