Density functional theory study on the activation of molecular oxygen on a stepped gold surface in an aqueous environment: a new approach for simulating reactions in solution

Evidence To Challenge the Universality of the Horiuti–Polanyi Mechanism for Hydrogenation in Heterogeneous Catalysis: Origin and Trend of the Preference of a Non-Horiuti–Polanyi Mechanism

(2013) Bo Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mn ion dissolution from MnS: a density functional theory study

(2013) Y. J. Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Identifying the trend of reactivity for sp2 materials: an electron delocalization model from first principles calculations

(2013) Ziyun Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Role of Co-Adsorbed CO and OH in the Electrooxidation of Formic Acid on Pt(111)

(2012) Wang Gao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Origin of Low CO2 Selectivity on Platinum in the Direct Ethanol Fuel Cell

(2012) Richard Kavanagh et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Solvent effects in the hydrogenation of 2-butanone

(2012) B.S. Akpa et al.   JOURNAL OF CATALYSIS

Density Functional Theory Study on the Cleavage Mechanism of the Carbonyl Bond in Amides on Flat and Stepped Ru Surfaces: Hydrogen-Induced or Direct C–O Bond Breaking?

(2012) Xiao-Ming Cao et al.   Journal of Physical Chemistry C

An understanding of chemoselective hydrogenation on crotonaldehyde over Pt(111) in the free energy landscape: The microkinetics study based on first-principles calculations

(2011) Xiao-Ming Cao et al.   CATALYSIS TODAY

Mechanism of selective alcohol oxidation to aldehydes on gold catalysts: Influence of surface roughness on reactivity

(2011) Mercedes Boronat et al.   JOURNAL OF CATALYSIS

Catalytic hydrogenation of tertiary amides at low temperatures and pressures using bimetallic Pt/Re-based catalysts

(2011) R. Burch et al.   JOURNAL OF CATALYSIS

Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study

(2011) Liang Yu et al.   JOURNAL OF CATALYSIS

Reaction Mechanisms of Crotonaldehyde Hydrogenation on Pt(111): Density Functional Theory and Microkinetic Modeling

(2011) Xiao-Ming Cao et al.   Journal of Physical Chemistry C

Origin and Activity of Gold Nanoparticles as Aerobic Oxidation Catalysts in Aqueous Solution

(2011) Cheng Shang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Initial stages of salt crystal dissolution determined with ab initio molecular dynamics

(2011) Li-Min Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Solvent-Free Oxidation of Primary Carbon-Hydrogen Bonds in Toluene Using Au-Pd Alloy Nanoparticles

(2011) L. Kesavan et al.   SCIENCE

C–H versus O–H Bond Dissociation for Alcohols on a Rh(111) Surface: A Strong Assistance from Hydrogen Bonded Neighbors

(2011) Carine Michel et al.   ACS Catalysis

Electroreduction of Dioxygen for Fuel-Cell Applications: Materials and Challenges

(2010) Andrew A. Gewirth et al.   INORGANIC CHEMISTRY

Is Transition Metal Oxide a Must? Moisture-Assisted Oxygen Activation in CO Oxidation on Gold/γ-Alumina

(2010) Cheng Shang et al.   Journal of Physical Chemistry C

Theoretical Elucidation of the Competitive Electro-oxidation Mechanisms of Formic Acid on Pt(111)

(2010) Wang Gao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic oxidation of CO on Ir(100)

(2010) I. A. Erikat et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis

(2010) B. N. Zope et al.   SCIENCE

Partial and complete reduction of O2 by hydrogen on transition metal surfaces

(2010) Denise C. Ford et al.   SURFACE SCIENCE

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure and Catalytic Activity of Gold in Low-Temperature CO Oxidation

(2009) Hai-Feng Wang et al.   Journal of Physical Chemistry C

Formic Acid Oxidation at Pt/H2O Interface from Periodic DFT Calculations Integrated with a Continuum Solvation Model

(2009) Hui-Fang Wang et al.   Journal of Physical Chemistry C

Hydrogen-Promoted Oxygen Activation by Free Gold Cluster Cations

(2009) Sandra M. Lang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spin Trapping of Au−H Intermediate in the Alcohol Oxidation by Supported and Unsupported Gold Catalysts

(2009) Marco Conte et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Switching Off Hydrogen Peroxide Hydrogenation in the Direct Synthesis Process

(2009) J. K. Edwards et al.   SCIENCE

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

A first principles comparison of the mechanism and site requirements for the electrocatalytic oxidation of methanol and formic acid over Pt

(2008) Matthew Neurock et al.   FARADAY DISCUSSIONS

Water Confined in Nanotubes and between Graphene Sheets:  A First Principle Study

(2008) Giancarlo Cicero et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Stable Prenucleation Calcium Carbonate Clusters

(2008) Denis Gebauer et al.   SCIENCE

Hydrogen effect on the preferential oxidation of carbon monoxide over alumina-supported gold nanoparticles

(2007) E QUINET et al.   APPLIED CATALYSIS B-ENVIRONMENTAL