Theoretical insight into the selectivities of copper-catalyzing heterogeneous reduction of carbon dioxide

First principles Tafel kinetics of methanol oxidation on Pt(111)

(2015) Ya-Hui Fang et al.   SURFACE SCIENCE

Role of Water and Adsorbed Hydroxyls on Ethanol Electrochemistry on Pd: New Mechanism, Active Centers, and Energetics for Direct Ethanol Fuel Cell Running in Alkaline Medium

(2014) Tian Sheng et al.   Journal of Physical Chemistry C

Significance of β-dehydrogenation in ethanol electro-oxidation on platinum doped with Ru, Rh, Pd, Os and Ir

(2014) Tian Sheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Highly active copper-ceria and copper-ceria-titania catalysts for methanol synthesis from CO2

(2014) J. Graciani et al.   SCIENCE

Selectivity of CO2Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps

(2013) Xiaowa Nie et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational Approaches to the Chemical Conversion of Carbon Dioxide

(2013) Daojian Cheng et al.   ChemSusChem

Catalytic Role of Minority Species and Minority Sites for Electrochemical Hydrogen Evolution on Metals: Surface Charging, Coverage, and Tafel Kinetics

(2013) Ya-Hui Fang et al.   Journal of Physical Chemistry C

Electrooxidation of methanol in an alkaline fuel cell: determination of the nature of the initial adsorbate

(2013) Ashley Morgan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) Jialong Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method

(2012) Ya-Hui Fang et al.   CATALYSIS TODAY

CO2-free hydrogen as a substitute to fossil fuels: What are the targets? Prospective assessment of the hydrogen market attractiveness

(2012) C. Mansilla et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Acetaldehyde Production in the Direct Ethanol Fuel Cell: Mechanistic Elucidation by Density Functional Theory

(2012) Richard Kavanagh et al.   Journal of Physical Chemistry C

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

Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts

(2012) Andrew A. Peterson et al.   Journal of Physical Chemistry Letters

CO2 Reduction at Low Overpotential on Cu Electrodes Resulting from the Reduction of Thick Cu2O Films

(2012) Christina W. Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Two Pathways for the Formation of Ethylene in CO Reduction on Single-Crystal Copper Electrodes

(2012) Klaas Jan P. Schouten et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Alignment of electronic energy levels at electrochemical interfaces

(2012) Jun Cheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts

(2012) M. Behrens et al.   SCIENCE

Recent advances in catalytic hydrogenation of carbon dioxide

(2011) Wei Wang et al.   CHEMICAL SOCIETY REVIEWS

Insight into methanol synthesis from CO2 hydrogenation on Cu(111): Complex reaction network and the effects of H2O

(2011) Ya-Fan Zhao et al.   JOURNAL OF CATALYSIS

Microkinetic analysis and mechanism of the water gas shift reaction over copper catalysts

(2011) Rostam J. Madon 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

Density Functional Theory Studies of Ethanol Decomposition on Rh(211)

(2011) Jia Zhang et al.   Journal of Physical Chemistry C

Theoretical Study of Methanol Synthesis from CO2 Hydrogenation on Metal-Doped Cu(111) Surfaces

(2011) Yixiong Yang et al.   Journal of Physical Chemistry C

Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces

(2011) William J. Durand et al.   SURFACE SCIENCE

A new mechanism for the selectivity to C1 and C2 species in the electrochemical reduction of carbon dioxide on copper electrodes

(2011) K. J. P. Schouten et al.   Chemical Science

Mechanism of Methanol Synthesis on Cu through CO2and CO Hydrogenation

(2011) L. C. Grabow et al.   ACS Catalysis

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

(2010) Andrew A. Peterson et al.   Energy & Environmental Science

Identification of the Active Cu Phase in the Water−Gas Shift Reaction over Cu/ZrO2 from First Principles

(2010) Qian-Lin Tang et al.   Journal of Physical Chemistry C

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

(2010) Egill Skúlason et al.   Journal of Physical Chemistry C

Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)

(2010) Ya-Hui Fang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The teraton challenge. A review of fixation and transformation of carbon dioxide

(2009) Mette Mikkelsen et al.   Energy & Environmental Science

CO2 fixation into methanol at Cu/ZrO2 interface from first principles kinetic Monte Carlo

(2009) Qian-Lin Tang et al.   JOURNAL OF CATALYSIS

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

Surface Phase Diagram and Oxygen Coupling Kinetics on Flat and Stepped Pt Surfaces under Electrochemical Potentials

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

Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted−Evans−Polanyi Relations

(2009) P. Ferrin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Interaction of carbon dioxide with Cu overlayers on Pt(111)

(2008) N. Schumacher et al.   SURFACE SCIENCE