Structure and electronic properties of Cu nanoclusters supported on Mo2C(001) and MoC(001) surfaces

Charge Polarization at a Au-TiC Interface and the Generation of Highly Active and Selective Catalysts for the Low-Temperature Water-Gas Shift Reaction

(2014) José A. Rodriguez et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molybdenum Carbide as Alternative Catalysts to Precious Metals for Highly Selective Reduction of CO2to CO

(2014) Marc D. Porosoff et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis

(2014) Francesc Viñes et al.   CHEMICAL SOCIETY REVIEWS

Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals

(2014) Patanachai Janthon et al.   Journal of Chemical Theory and Computation

High Coverage CO Adsorption and Dissociation on the Orthorhombic Mo2C(100) Surface

(2014) Tao Wang et al.   Journal of Physical Chemistry C

The bending machine: CO2 activation and hydrogenation on δ-MoC(001) and β-Mo2C(001) surfaces

(2014) Sergio Posada-Pérez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

When reconstruction comes around: Ni, Cu, and Au adatoms on δ-MoC(001)

(2014) Gian Giacomo Asara et al.   SURFACE SCIENCE

Fundamentals of Methanol Synthesis on Metal Carbide Based Catalysts: Activation of CO2 and H2

(2014) Sergio Posada-Pérez et al.   TOPICS IN CATALYSIS

In situ catalytic upgrading of bio-oil using supported molybdenum carbide

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

CO2 hydrogenation on Au/TiC, Cu/TiC, and Ni/TiC catalysts: Production of CO, methanol, and methane

(2013) José A. Rodriguez et al.   JOURNAL OF CATALYSIS

Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals

(2013) Patanachai Janthon et al.   Journal of Chemical Theory and Computation

Brønsted–Evans–Polanyi Relationship for Transition Metal Carbide and Transition Metal Oxide Surfaces

(2013) Francesc Viñes et al.   Journal of Physical Chemistry C

Experimental and Theoretical Investigation of Molybdenum Carbide and Nitride as Catalysts for Ammonia Decomposition

(2013) Weiqing Zheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomic and electronic structure of molybdenum carbide phases: bulk and low Miller-index surfaces

(2013) José Roberto dos Santos Politi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Metal Carbides as Alternative Electrocatalyst Supports

(2013) Ying Liu et al.   ACS Catalysis

On the ground state structure of neutral Cun (n=12,14,16,18,20) clusters

(2013) Patrizia Calaminici et al.   Computational and Theoretical Chemistry

Hydrogenation of CO on molybdenum and cobalt molybdenum carbides

(2012) Hiroyuki Tominaga et al.   APPLIED CATALYSIS A-GENERAL

Elementary steps of syngas reactions on Mo2C(001): Adsorption thermochemistry and bond dissociation

(2012) Andrew J. Medford et al.   JOURNAL OF CATALYSIS

Theoretical Model for CO Adsorption and Dissociation on Clean and K-Doped β-Mo2C Surfaces

(2012) Carolina Pistonesi et al.   Journal of Physical Chemistry C

CO2 Activation and Methanol Synthesis on Novel Au/TiC and Cu/TiC Catalysts

(2012) Alba B. Vidal et al.   Journal of Physical Chemistry Letters

Interaction of SO2 with Cu/TiC(001) and Au/TiC(001): Toward a new family of DeSOx catalysts

(2011) Leticia Feria et al.   JOURNAL OF CATALYSIS

Density Functional Theory Study of H and CO Adsorption on Alkali-Promoted Mo2C Surfaces

(2011) Jeong Woo Han et al.   Journal of Physical Chemistry C

Reactivity of Transition Metals (Pd, Pt, Cu, Ag, Au) toward Molecular Hydrogen Dissociation: Extended Surfaces versus Particles Supported on TiC(001) or Small Is Not Always Better and Large Is Not Always Bad

(2011) Tatiana Gomez et al.   Journal of Physical Chemistry C

Activation of noble metals on metal-carbide surfaces: novel catalysts for CO oxidation, desulfurization and hydrogenation reactions

(2011) José A. Rodriguez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Novel Au–TiC catalysts for CO oxidation and desulfurization processes

(2010) José A. Rodriguez et al.   CATALYSIS TODAY

Hydrogenation Reactions on Au/TiC(001): Effects of AuC Interactions on the Dissociation of H2

(2010) Elizabeth Florez et al.   ChemCatChem

Structure of pure metallic nanoclusters: Monte Carlo simulation and ab initio study

(2010) I. A. Hijazi et al.   EUROPEAN PHYSICAL JOURNAL D

Role of Au−C Interactions on the Catalytic Activity of Au Nanoparticles Supported on TiC(001) toward Molecular Oxygen Dissociation

(2010) José A. Rodríguez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Desulfurization Reactions on Surfaces of Metal Carbides: Photoemission and Density–Functional Studies

(2010) José A. Rodriguez et al.   TOPICS IN CATALYSIS

Desulfurization of Thiophene on Au/TiC(001): Au−C Interactions and Charge Polarization

(2009) José A. Rodriguez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dissociation of SO2on Au/TiC(001): Effects of Au-C Interactions and Charge Polarization

(2008) José A. Rodriguez et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2008) Alberto Roldán et al.   THEORETICAL CHEMISTRY ACCOUNTS