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

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

Adsorption of Hexacyclic C6H6, C6H8, C6H10, and C6H12 on a Mo-Terminated α-Mo2C (0001) Surface

(2013) Xingchen Liu et al.   Journal of Physical Chemistry C

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

Hydrogenation of CO on molybdenum and cobalt molybdenum carbides

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

Steam Reforming on Transition-Metal Carbides from Density-Functional Theory

(2012) Aleksandra Vojvodic   CATALYSIS LETTERS

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

A New Class of Electrocatalysts for Hydrogen Production from Water Electrolysis: Metal Monolayers Supported on Low-Cost Transition Metal Carbides

(2012) Daniel V. Esposito et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density functional study of benzene adsorption on the α-Mo2C(0001) surface

(2012) Baojing Zhou et al.   STRUCTURAL CHEMISTRY

Reactions of oxygen-containing molecules on transition metal carbides: Surface science insight into potential applications in catalysis and electrocatalysis

(2012) Alan L. Stottlemyer et al.   SURFACE SCIENCE REPORTS

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Monolayer platinum supported on tungsten carbides as low-cost electrocatalysts: opportunities and limitations

(2011) Daniel V. Esposito et al.   Energy & Environmental Science

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

Theoretical Study of the Interaction of CO on TiC(001) and Au Nanoparticles Supported on TiC(001): Probing the Nature of the Au/TiC Interface

(2011) Gian Giacomo Asara et al.   Journal of Physical Chemistry C

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

High Activity Carbide Supported Catalysts for Water Gas Shift

(2011) Neil M. Schweitzer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the dissociation of molecular hydrogen by Au supported on transition metal carbides: choice of the most active support

(2011) Elizabeth Florez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Benzene adsorption on Mo2C: A theoretical and experimental study

(2010) A.S. Rocha et al.   APPLIED CATALYSIS A-GENERAL

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

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

Review of non-platinum anode catalysts for DMFC and PEMFC application

(2009) Alexey Serov et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Transition Metal Carbides and Nitrides as Electrode Materials for Low Temperature Fuel Cells

(2009) Dong Ham et al.   Energies

Adsorption and diffusion of Au atoms on the (001) surface of Ti, Zr, Hf, V, Nb, Ta, and Mo carbides

(2009) Elizabeth Florez et al.   JOURNAL OF CHEMICAL PHYSICS

Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds

(2009) Ney H. Moreira et al.   Journal of Chemical Theory and Computation

Effect of the Support on the Electronic Structure of Au Nanoparticles Supported on Transition Metal Carbides: Choice of the Best Substrate for Au Activation

(2009) Elizabeth Florez et al.   Journal of Physical Chemistry C

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

From Electronic Structure to Catalytic Activity: A Single Descriptor for Adsorption and Reactivity on Transition-Metal Carbides

(2009) A. Vojvodic et al.   PHYSICAL REVIEW LETTERS

Structure and stability of β-Mo2C bulk and surfaces: A density functional theory study

(2009) Xue-Rong Shi et al.   SURFACE SCIENCE

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

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

Direct Catalytic Conversion of Cellulose into Ethylene Glycol Using Nickel-Promoted Tungsten Carbide Catalysts

(2008) Na Ji et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Catalyst size matters: Tuning the molecular mechanism of the water–gas shift reaction on titanium carbide based compounds

(2008) Francesc Viñes et al.   JOURNAL OF CATALYSIS

Effect of Si target sputtering power on diffusion barrier properties of Ta–Si–N thin films

(2008) J. C. Zhou et al.   MATERIALS SCIENCE AND TECHNOLOGY