Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles

On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces

(2012) José L. C. Fajín et al.   Journal of Chemical Theory and Computation

Size Dependence of the Adsorption Energy of CO on Metal Nanoparticles: A DFT Search for the Minimum Value

(2012) Ilya V. Yudanov et al.   NANO LETTERS

“Redox” vs “associative formate with –OH group regeneration” WGS reaction mechanism on Pt/CeO2: Effect of platinum particle size

(2011) Christos M. Kalamaras et al.   JOURNAL OF CATALYSIS

On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides

(2011) A. Vojvodic et al.   JOURNAL OF CHEMICAL PHYSICS

DFT Studies of Palladium Model Catalysts: Structure and Size Effects

(2011) Ilya V. Yudanov et al.   JOURNAL OF CLUSTER SCIENCE

Effects of Reaction Temperature and Support Composition on the Mechanism of Water–Gas Shift Reaction over Supported-Pt Catalysts

(2011) Christos M. Kalamaras et al.   Journal of Physical Chemistry C

Reactivity of Chemisorbed Oxygen Atoms and Their Catalytic Consequences during CH4–O2Catalysis on Supported Pt Clusters

(2011) Ya-Huei(Cathy) Chin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chemisorption of CO and Mechanism of CO Oxidation on Supported Platinum Nanoclusters

(2011) Ayman D. Allian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions

(2010) Shengguang Wang et al.   CATALYSIS LETTERS

Methane Activation by Platinum: Critical Role of Edge and Corner Sites of Metal Nanoparticles

(2010) Francesc Viñes et al.   CHEMISTRY-A EUROPEAN JOURNAL

Descriptors controlling the catalytic activity of metallic surfaces toward water splitting

(2010) José L.C. Fajín et al.   JOURNAL OF CATALYSIS

O2 adsorption and dissociation on neutral, positively and negatively charged Aun (n = 5–79) clusters

(2010) Alberto Roldán et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Alkali-Stabilized Pt-OHx Species Catalyze Low-Temperature Water-Gas Shift Reactions

(2010) Y. Zhai et al.   SCIENCE

Origin of the size dependence of Au nanoparticles toward molecular oxygen dissociation

(2010) Alberto Roldán et al.   THEORETICAL CHEMISTRY ACCOUNTS

A comparative study of the water gas shift reaction over platinum catalysts supported on CeO2, TiO2 and Ce-modified TiO2

(2009) I.D. González et al.   CATALYSIS TODAY

Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper

(2009) José L.C. Fajín et al.   JOURNAL OF CATALYSIS

Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111)

(2009) José L. C. Fajín et al.   JOURNAL OF CHEMICAL PHYSICS

Carbon on Platinum Substrates: From Carbidic to Graphitic Phases on the (111) Surface and on Nanoparticles†

(2009) Francesc Viñes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Density Functional Theory Comparison of Water Dissociation Steps on Cu, Au, Ni, Pd, and Pt

(2009) Abhijit A. Phatak et al.   Journal of Physical Chemistry C

Influence of the exchange–correlation potential on the description of the molecular mechanism of oxygen dissociation by Au nanoparticles

(2009) Alberto Roldán et al.   THEORETICAL CHEMISTRY ACCOUNTS

Water-gas shift activity of Cu surfaces and Cu nanoparticles supported on metal oxides

(2008) J.A. Rodriguez et al.   CATALYSIS TODAY

The nature of the active site in heterogeneous metal catalysis

(2008) Jens K. Nørskov et al.   CHEMICAL SOCIETY REVIEWS

A molecular view of heterogeneous catalysis

(2008) Claus Hviid Christensen et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Calculations of Pd Nanoparticles Using a Plane-Wave Method†

(2008) Francesc Viñes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mechanism of the Water Gas Shift Reaction on Pt:  First Principles, Experiments, and Microkinetic Modeling

(2008) Lars C. Grabow et al.   Journal of Physical Chemistry C

On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper

(2008) Amit A. Gokhale et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Identification of Active Gold Nanoclusters on Iron Oxide Supports for CO Oxidation

(2008) A. A. Herzing et al.   SCIENCE

Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk

(2008) Alberto Roldán et al.   THEORETICAL CHEMISTRY ACCOUNTS