Catalysis from First Principles: Towards Accounting for the Effects of Nanostructuring

A New Type of Strong Metal–Support Interaction and the Production of H2 through the Transformation of Water on Pt/CeO2(111) and Pt/CeOx/TiO2(110) Catalysts

(2012) Albert Bruix et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Low-Temperature Catalytic H2 Oxidation over Au Nanoparticle/TiO2 Dual Perimeter Sites

(2011) Isabel Xiaoye Green et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Finite Size Effects in Chemical Bonding: From Small Clusters to Solids

(2011) J. Kleis et al.   CATALYSIS LETTERS

Density functional theory study of the effect of subsurface H, C, and Ag on C2H2 hydrogenation on Pd(111)

(2011) Pavithra Tiruppathi et al.   CATALYSIS TODAY

Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalysts

(2011) Sergey M. Kozlov et al.   CHEMICAL PHYSICS LETTERS

Why Silver Nanoparticles Are Effective for Olefin/Paraffin Separations

(2011) Zachary D. Pozun et al.   Journal of Physical Chemistry C

Density Functional Modeling of the Interactions of Platinum Clusters with CeO2 Nanoparticles of Different Size

(2011) Georgi N. Vayssilov et al.   Journal of Physical Chemistry C

Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles

(2011) Georgi N. Vayssilov et al.   NATURE MATERIALS

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

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

Spectroscopic Observation of Dual Catalytic Sites During Oxidation of CO on a Au/TiO2 Catalyst

(2011) I. X. Green et al.   SCIENCE

Greatly facilitated oxygen vacancy formation in ceria nanocrystallites

(2010) Annapaola Migani et al.   CHEMICAL COMMUNICATIONS

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

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

Dramatic reduction of the oxygen vacancy formation energy in ceria particles: a possible key to their remarkable reactivity at the nanoscale

(2010) Annapaola Migani et al.   JOURNAL OF MATERIALS CHEMISTRY

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

(2010) Alberto Roldán et al.   THEORETICAL CHEMISTRY ACCOUNTS

Approaching nanoscale oxides: models and theoretical methods

(2009) Stefan T. Bromley et al.   CHEMICAL SOCIETY REVIEWS

Edge sites as a gate for subsurface carbon in palladium nanoparticles

(2009) Francesc Viñes et al.   JOURNAL OF CATALYSIS

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

Size-Dependence of Adsorption Properties of Metal Nanoparticles: A Density Functional Study on Palladium Nanoclusters

(2009) Ilya V. Yudanov et al.   Journal of Physical Chemistry C

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Theoretical study of carbon species on Pd(111): competition between migration of C atoms to the subsurface interlayer and formation of Cn clusters on the surface

(2009) Sergey M. Kozlov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reactions at Surfaces: From Atoms to Complexity (Nobel Lecture)

(2008) Gerhard Ertl   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Influence of Carbon Deposition on the Hydrogen Distribution in Pd Nanoparticles and Their Reactivity in Olefin Hydrogenation

(2008) Markus Wilde et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Towards size-converged properties of model ceria nanoparticles: Monitoring by adsorbed CO using DFT+U approach

(2008) Annapaola Migani et al.   CHEMICAL PHYSICS LETTERS

A Combined Density-Functional and IRAS Study on the Interaction of NO with Pd Nanoparticles: Identifying New Adsorption Sites with Novel Properties

(2008) Francesc Viñes et al.   Journal of Physical Chemistry C

How the C−O Bond Breaks during Methanol Decomposition on Nanocrystallites of Palladium Catalysts

(2008) Ilya V. Yudanov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2008) Alberto Roldán et al.   THEORETICAL CHEMISTRY ACCOUNTS