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Significance of Surface Formate Coverage on the Reaction Kinetics of Methanol Synthesis from CO2 Hydrogenation over Cu

https://doi.org/10.1021/acscatal.7b01910

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu‐Based Catalysts

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Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid

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Methanol Synthesis and Reverse Water–Gas Shift Kinetics over Cu(110) Model Catalysts: Structural Sensitivity

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Temperature-programmed desorption of H2 as a tool to determine metal surface areas of Cu catalysts

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Methanol synthesis by the hydrogenation of CO2 over Zn-deposited Cu(111) and Cu(110) surfaces

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Methanol synthesis and reverse water-gas shift kinetics over clean polycrystalline copper

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Methanol synthesis on Cu(100) from a binary gas mixture of CO2 and H2

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CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional

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On the Kinetic Interpretation of DFT-Derived Energy Profiles: Cu-Catalyzed Methanol Synthesis

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CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends

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Understanding Trends in Catalytic Activity: The Effect of Adsorbate–Adsorbate Interactions for CO Oxidation Over Transition Metals

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The rate of methanol production on a copper-zinc oxide catalyst: The dependence on the feed composition

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Studies on the chemical state of Cu during methanol synthesis

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In situ cell for combined XRD and on-line catalysis tests: Studies of Cu-based water gas shift and methanol catalysts

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Coupled theoretical and experimental analysis of surface coverage effects in Pt-catalyzed NO and O2 reaction to NO2 on Pt(111)

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Insight into methanol synthesis from CO2 hydrogenation on Cu(1 1 1): Complex reaction network and the effects of H2O

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Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (111)

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Mechanistic studies of methanol synthesis over Cu from CO/CO2/H2/H2O mixtures: The source of C in methanol and the role of water

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Influence of surface structures, subsurface carbon and hydrogen, and surface alloying on the activity and selectivity of acetylene hydrogenation on Pd surfaces: A density functional theory study

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Hydrodeoxygenation of Phenol to Benzene and Cyclohexane on Rh(111) and Rh(211) Surfaces: Insights from Density Functional Theory

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Surface-Bound Intermediates in Low-Temperature Methanol Synthesis on Copper: Participants and Spectators

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Mechanism of Methanol Synthesis on Cu through CO 2 and CO Hydrogenation

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Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces

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Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates

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Coverage Effects on the Palladium-Catalyzed Synthesis of Vinyl Acetate: Comparison between Theory and Experiment

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Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C2+ Oxygenate Production

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Structure-Dependent Kinetics for Synthesis and Decomposition of Formate Species over Cu(111) and Cu(110) Model Catalysts

inferredcites →https://doi.org/10.1021/jp104068kopenalex-snapshot

(Non)formation of Methanol by Direct Hydrogenation of Formate on Copper Catalysts

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inferredcites →https://doi.org/10.1039/c7cy01500copenalex-snapshot

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Projector augmented-wave method

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Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

inferredcites →https://doi.org/10.1103/physrevlett.80.3650openalex-snapshot

CO Oxidation on Pt(111): AnAb InitioDensity Functional Theory Study

inferredcites →https://doi.org/10.1116/1.580633openalex-snapshot

X-ray photoelectron spectroscopy and scanning tunnel microscope studies of formate species synthesized on Cu(111) surfaces

inferredcites →https://doi.org/10.1116/1.581856openalex-snapshot

Synthesis and decomposition of formate on Cu(111) and Cu(110) surfaces: Structure sensitivity

inferredcites →https://doi.org/10.1126/science.1219831openalex-snapshot

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inferredcites →https://doi.org/10.1126/science.aal3573openalex-snapshot

Active sites for CO 2 hydrogenation to methanol on Cu/ZnO catalysts

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inferred← citeshttps://doi.org/10.1038/s41467-021-26316-6openalex-snapshot

Coordination tailoring of Cu single sites on C3N4 realizes selective CO2 hydrogenation at low temperature

inferred← citeshttps://doi.org/10.1039/c7cp08440dopenalex-snapshot

Origin of the overpotentials for HCOO − and CO formation in the electroreduction of CO 2 on Cu(211): the reductive desorption processes decide

inferred← citeshttps://doi.org/10.1039/c7cy01659jopenalex-snapshot

Unravelling the mechanisms of CO 2 hydrogenation to methanol on Cu-based catalysts using first-principles multiscale modelling and experiments

inferred← citeshttps://doi.org/10.1039/c8cp07427eopenalex-snapshot

Modeling the effect of surface CO coverage on the electrocatalytic reduction of CO 2 to CO on Pd surfaces

inferred← citeshttps://doi.org/10.1039/c9cp04885eopenalex-snapshot

Fast prediction of oxygen reduction reaction activity on carbon nanotubes with a localized geometric descriptor

inferred← citeshttps://doi.org/10.1039/c9cp06379jopenalex-snapshot

Mechanistic insights into higher alcohol synthesis from syngas on Rh/Cu single-atom alloy catalysts

inferred← citeshttps://doi.org/10.1039/c9cy01242gopenalex-snapshot

Intermetallic PdIn catalyst for CO 2 hydrogenation to methanol: mechanistic studies with a combined DFT and microkinetic modeling method

inferred← citeshttps://doi.org/10.1039/c9cy01351bopenalex-snapshot

Reaction mechanisms at the homogeneous–heterogeneous frontier: insights from first-principles studies on ligand-decorated metal nanoparticles

inferred← citeshttps://doi.org/10.1039/c9cy02338kopenalex-snapshot

How coverage influences thermodynamic and kinetic isotope effects for H 2 /D 2 dissociative adsorption on transition metals

inferred← citeshttps://doi.org/10.1039/c9fd00122kopenalex-snapshot

Addressing the uncertainty of DFT-determined hydrogenation mechanisms over coinage metal surfaces

inferred← citeshttps://doi.org/10.1039/d0cp01042aopenalex-snapshot

Computational insights into the strain effect on the electrocatalytic reduction of CO 2 to CO on Pd surfaces

inferred← citeshttps://doi.org/10.1039/d0cp05947aopenalex-snapshot

A DFT-based microkinetic study on methanol synthesis from CO 2 hydrogenation over the In 2 O 3 catalyst

inferred← citeshttps://doi.org/10.1039/d0cy00602eopenalex-snapshot

Origin of CO 2 as the main carbon source in syngas-to-methanol process over Cu: theoretical evidence from a combined DFT and microkinetic modeling study

inferred← citeshttps://doi.org/10.1039/d1cy00133gopenalex-snapshot

Characterization of flame synthesized Pd–TiO 2 nanocomposite catalysts for oxygen removal from CO 2 -rich streams in oxy combustion exhausts

inferred← citeshttps://doi.org/10.1039/d1cy01202aopenalex-snapshot

Ethanol steam reforming on Rh: microkinetic analyses on the complex reaction network

inferred← citeshttps://doi.org/10.1039/d2cp04788hopenalex-snapshot

CO 2 coverage on Pd catalysts accelerates oxygen removal in oxy-combustion systems

inferred← citeshttps://doi.org/10.1039/d3cy01184dopenalex-snapshot

Mechanistic exploration of syngas conversion at the interface of graphene/Cu(111): identifying the effect of promoted electron transfer on the product selectivity

inferred← citeshttps://doi.org/10.1039/d3ey00152kopenalex-snapshot

Copper-based catalysts for CO 2 hydrogenation: a perspective on active sites

inferred← citeshttps://doi.org/10.1039/d4cp01599aopenalex-snapshot

On the nature of Cu–carbon interaction through N-modification for enhanced ethanol synthesis from syngas and methanol

inferred← citeshttps://doi.org/10.1039/d5cp05031fopenalex-snapshot

CO coadsorption effects on the water–gas shift reaction over Cu clusters on Cu(111): insights from the machine learning force field and microkinetic modeling

inferred← citeshttps://doi.org/10.1039/d5im00166hopenalex-snapshot

Silicalite-1 zeolite encapsulated Cu–ZnO nanoparticles for selective CO 2 hydrogenation to oxygenates

inferred← citeshttps://doi.org/10.1039/d5sc03726copenalex-snapshot

Multiscale modeling of gas adsorption and surface coverage in thermocatalytic systems

inferred← citeshttps://doi.org/10.1039/d6cs00131aopenalex-snapshot

Catalytic CO 2 hydrogenation toward net-zero fuels and chemicals

inferred← citeshttps://doi.org/10.1073/pnas.2317205121openalex-snapshot

Revealing operando surface defect–dependent electrocatalytic performance of Pt at the subparticle level

inferred← citeshttps://doi.org/10.1126/science.adn9388openalex-snapshot

Hydrogenation of CO 2 for sustainable fuel and chemical production

inferred← citeshttps://doi.org/10.1515/eces-2018-0001openalex-snapshot

Major Advances and Challenges in Heterogeneous Catalysis for Environmental Applications: A Review

inferred← citeshttps://doi.org/10.1515/revic-2024-0047openalex-snapshot

Heterogeneous catalysis: an alternative approach for energy and environment

inferred← citeshttps://doi.org/10.3390/catal12040403openalex-snapshot

Catalytic Hydrogenation of CO2 to Methanol: A Review

inferred← citeshttps://doi.org/10.3390/catal13010001openalex-snapshot

Cr-Zn/Ni-Containing Nanocomposites as Effective Magnetically Recoverable Catalysts for CO2 Hydrogenation to Methanol: The Role of Metal Doping and Polymer Co-Support

inferred← citeshttps://doi.org/10.3390/molecules28062852openalex-snapshot

Density Functional Theory Study of CO2 Hydrogenation on Transition-Metal-Doped Cu(211) Surfaces

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