Heterogeneous catalytic conversion of CO2: a comprehensive theoretical review

Selective Heterogeneous CO2 Electroreduction to Methanol

(2015) Seoin Back et al.   ACS Catalysis

Surface phases of Cu2O(111) under CO2 electrochemical reduction conditions

(2014) Xiaowa Nie et al.   CATALYSIS COMMUNICATIONS

Molybdenum Sulfides and Selenides as Possible Electrocatalysts for CO2Reduction

(2014) Karen Chan et al.   ChemCatChem

Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory

(2014) Xiaowa Nie et al.   JOURNAL OF CATALYSIS

Reactivity of CO on Carbon-Covered Cobalt Surfaces in Fischer–Tropsch Synthesis

(2014) Lennart Joos et al.   Journal of Physical Chemistry C

Insight into the Effect of Promoter Mn on Ethanol Formation from Syngas on a Mn-Promoted MnCu(211) Surface: A Comparison with a Cu(211) Surface

(2014) Riguang Zhang et al.   Journal of Physical Chemistry C

CO Activation Pathways of Fischer–Tropsch Synthesis on χ-Fe5C2 (510): Direct versus Hydrogen-Assisted CO Dissociation

(2014) Thanh Hai Pham et al.   Journal of Physical Chemistry C

Experimental and Theoretical Studies of Ethanol Synthesis from Syngas over CuZnAl Catalysts without Other Promoters

(2014) Zhi-Jun Zuo et al.   Journal of Physical Chemistry C

Unifying Kinetic and Thermodynamic Analysis of 2 e– and 4 e– Reduction of Oxygen on Metal Surfaces

(2014) Heine A. Hansen et al.   Journal of Physical Chemistry C

Understanding the Reactivity of Layered Transition-Metal Sulfides: A Single Electronic Descriptor for Structure and Adsorption

(2014) Charlie Tsai et al.   Journal of Physical Chemistry Letters

Particle Size Effects in the Catalytic Electroreduction of CO2 on Cu Nanoparticles

(2014) Rulle Reske et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Embedding Covalency into Metal Catalysts for Efficient Electrochemical Conversion of CO2

(2014) Hyung-Kyu Lim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enhanced Electrochemical Methanation of Carbon Dioxide with a Dispersible Nanoscale Copper Catalyst

(2014) Karthish Manthiram et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Carbon dioxide conversion into hydrocarbon fuels on defective graphene-supported Cu nanoparticles from first principles

(2014) Dong-Hee Lim et al.   Nanoscale

Electroreduction of carbon monoxide to liquid fuel on oxide-derived nanocrystalline copper

(2014) Christina W. Li et al.   NATURE

Microkinetics of oxygenate formation in the Fischer–Tropsch reaction

(2014) Rutger A. van Santen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces

(2014) Chuan Shi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Robust carbon dioxide reduction on molybdenum disulphide edges

(2014) Mohammad Asadi et al.   Nature Communications

Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition

(2014) Jong Suk Yoo et al.   ACS Catalysis

Intermetallic Alloys as CO Electroreduction Catalysts—Role of Isolated Active Sites

(2014) Mohammadreza Karamad et al.   ACS Catalysis

Competition between CO2 Reduction and H2 Evolution on Transition-Metal Electrocatalysts

(2014) Yin-Jia Zhang et al.   ACS Catalysis

Theoretical Considerations on the Electroreduction of CO to C2Species on Cu(100) Electrodes

(2013) Federico Calle-Vallejo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Insights into CC Coupling in CO2Electroreduction on Copper Electrodes

(2013) Joseph H. Montoya et al.   ChemCatChem

Computational Approaches to the Chemical Conversion of Carbon Dioxide

(2013) Daojian Cheng et al.   ChemSusChem

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

CO2 Adsorption on Cu2O(111): A DFT+U and DFT-D Study

(2013) Leah Isseroff Bendavid et al.   Journal of Physical Chemistry C

Electrochemical CO2 and CO Reduction on Metal-Functionalized Porphyrin-like Graphene

(2013) Vladimir Tripkovic et al.   Journal of Physical Chemistry C

Monomer Formation Model versus Chain Growth Model of the Fischer–Tropsch Reaction

(2013) Rutger A. van Santen et al.   Journal of Physical Chemistry C

Theoretical Insights into Electrochemical CO2 Reduction Mechanisms Catalyzed by Surface-Bound Nitrogen Heterocycles

(2013) John A. Keith et al.   Journal of Physical Chemistry Letters

Functional Role of Pyridinium during Aqueous Electrochemical Reduction of CO2 on Pt(111)

(2013) Mehmed Z. Ertem et al.   Journal of Physical Chemistry Letters

Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO2 Reduction to CO

(2013) Heine A. Hansen et al.   Journal of Physical Chemistry Letters

CO Chemisorption and Dissociation at High Coverages during CO Hydrogenation on Ru Catalysts

(2013) Brett T. Loveless et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Size-Dependent Dissociation of Carbon Monoxide on Cobalt Nanoparticles

(2013) Anders Tuxen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Monodisperse Au Nanoparticles for Selective Electrocatalytic Reduction of CO2 to CO

(2013) Wenlei Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism and microkinetics of the Fischer–Tropsch reaction

(2013) R. A. van Santen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modeling CO2 reduction on Pt(111)

(2013) Chuan Shi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Steering the Chemistry of Carbon Oxides on a NiCu Catalyst

(2013) Erik Vesselli et al.   ACS Catalysis

Active Oxygen Vacancy Site for Methanol Synthesis from CO2 Hydrogenation on In2O3(110): A DFT Study

(2013) Jingyun Ye et al.   ACS Catalysis

Ni–Fe–S Cubanes in CO2 Reduction Electrocatalysis: A DFT Study

(2013) J. B. Varley et al.   ACS Catalysis

Selective CO2 hydrogenation on the γ-Al2O3 supported bimetallic Co–Cu catalyst

(2012) Shuxia Yin et al.   CATALYSIS TODAY

First-principles computational electrochemistry: Achievements and challenges

(2012) Federico Calle-Vallejo et al.   ELECTROCHIMICA ACTA

CO hydrogenation to methanol on Cu–Ni catalysts: Theory and experiment

(2012) Felix Studt et al.   JOURNAL OF CATALYSIS

Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111)

(2012) Venkatasubramanian Viswanathan et al.   Journal of Physical Chemistry C

DFT Study of CO2 Adsorption and Hydrogenation on the In2O3 Surface

(2012) Jingyun Ye et al.   Journal of Physical Chemistry C

CO2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis

(2012) Cong Liu et al.   Journal of Physical Chemistry C

Activity and Synergy Effects on a Cu/ZnO(0001) Surface Studied Using First-Principle Thermodynamics

(2012) Jianping Xiao et al.   Journal of Physical Chemistry Letters

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

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

Non-innocent Dissociation of H2O on GaP(110): Implications for Electrochemical Reduction of CO2

(2012) Ana B. Muñoz-García et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tin Oxide Dependence of the CO2 Reduction Efficiency on Tin Electrodes and Enhanced Activity for Tin/Tin Oxide Thin-Film Catalysts

(2012) Yihong Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

(2012) M. Behrens et al.   SCIENCE

CO2 hydrogenation to formic acid on Ni(110)

(2012) Guowen Peng et al.   SURFACE SCIENCE

Catalyzed activation of CO2 by a Lewis-base site in W–Cu–BTC hybrid metal organic frameworks

(2012) Qiuju Zhang et al.   Chemical Science

Carbon Chain Growth by Formyl Insertion on Rhodium and Cobalt Catalysts in Syngas Conversion

(2011) Yong-Hui Zhao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

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

CO2 Hydrogenation to Formic Acid on Ni(111)

(2011) Guowen Peng et al.   Journal of Physical Chemistry C

Electrochemical Reduction of CO2 to CH3OH at Copper Oxide Surfaces

(2011) M. Le et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Mn monolayer modified Rh for syngas-to-ethanol conversion: a first-principles study

(2011) Fengyu Li et al.   Nanoscale

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

Structure sensitivity of the Fischer–Tropsch reaction; molecular kinetics simulations

(2011) Rutger A. van Santen et al.   Catalysis Science & Technology

The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

(2010) Vladimir Tripković et al.   ELECTROCHIMICA ACTA

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

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

Effect of surface hydroxyls on selective CO2 hydrogenation over Ni4/γ-Al2O3: A density functional theory study

(2010) Yun-xiang Pan et al.   JOURNAL OF CATALYSIS

Cobalt−Porphyrin Catalyzed Electrochemical Reduction of Carbon Dioxide in Water. 2. Mechanism from First Principles

(2010) Kevin Leung et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cobalt−Porphyrin Catalyzed Electrochemical Reduction of Carbon Dioxide in Water. 1. A Density Functional Study of Intermediates

(2010) Ida M. B. Nielsen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Structure Sensitivity for Forward and Reverse Water-Gas Shift Reactions on Copper Surfaces: A DFT Study

(2010) Gui-Chang Wang et al.   Journal of Physical Chemistry Letters

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

Fundamental studies of methanol synthesis from CO2 hydrogenation on Cu(111), Cu clusters, and Cu/ZnO(0001̄)

(2010) Yixiong Yang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanism of CO2 hydrogenation over Cu/ZrO2(2̅12) interface from first-principles kinetics Monte Carlo simulations

(2010) Qi-Jun Hong et al.   SURFACE SCIENCE

Researching Fe Catalyst Suitable for CO2-Containing Syngas for Fischer−Tropsch Synthesis

(2009) Wensheng Ning et al.   ENERGY & FUELS

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

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

Methanol Synthesis from H2and CO2on a Mo6S8Cluster: A Density Functional Study†

(2009) Ping Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydrogen-Assisted Transformation of CO2 on Nickel: The Role of Formate and Carbon Monoxide

(2009) Erik Vesselli et al.   Journal of Physical Chemistry Letters

Insight into CH4Formation in Iron-Catalyzed Fischer−Tropsch Synthesis

(2009) Chun-Fang Huo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism of Ethanol Synthesis from Syngas on Rh(111)

(2009) YongMan Choi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Towards the computational design of solid catalysts

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

Effect of interaction between potassium and structural promoters on Fischer–Tropsch performance in iron-based catalysts

(2008) Guoyan Zhao et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Catalyst deactivation during hydrogenation of carbon dioxide: Effect of catalyst position in the packed bed reactor

(2008) Sung-Chul Lee et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

A First-Principles Study of Oxygenates on Co Surfaces in Fischer−Tropsch Synthesis

(2008) Jun Cheng et al.   Journal of Physical Chemistry C

Fischer−Tropsch Mechanism Revisited:  Alternative Pathways for the Production of Higher Hydrocarbons from Synthesis Gas

(2008) Oliver R. Inderwildi et al.   Journal of Physical Chemistry C

Carbon Dioxide Hydrogenation on Ni(110)

(2008) Erik Vesselli et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Zeolite-Catalyzed Hydrogenation of Carbon Dioxide and Ethene

(2008) Bun Chan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-Principles Analysis of the Initial Electroreduction Steps of Oxygen over Pt(111)

(2008) Michael J. Janik et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

A first-principles study of molecular oxygen dissociation at an electrode surface: a comparison of potential variation and coadsorption effects

(2008) Sally A. Wasileski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS