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Mechanism Of Methanol Synthesis On Cu Through CO2 And CO Hydrogenation

L. Grabow, M. Mavrikakis
Published 2011 · Chemistry

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We present a comprehensive mean-field microkinetic model for the methanol synthesis and water-gas-shift (WGS) reactions that includes novel reaction intermediates, such as formic acid (HCOOH) and hydroxymethoxy (CH3O2) and allows for the formation of formic acid (HCOOH), formaldehyde (CH2O), and methyl formate (HCOOCH3) as byproducts. All input model parameters were initially derived from periodic, self-consistent, GGA-PW91 density functional theory calculations on the Cu(111) surface and subsequently fitted to published experimental methanol synthesis rate data, which were collected under realistic conditions on a commercial Cu/ZnO/Al2O3 catalyst. We find that the WGS reaction follows the carboxyl (COOH)-mediated path and that both CO and CO2 hydrogenation pathways are active for methanol synthesis. Under typical industrial methanol synthesis conditions, CO2 hydrogenation is responsible for ∼2/3 of the methanol produced. The intermediates of the CO2 pathway for methanol synthesis include HCOO*, HCOOH*, C...

This paper is referenced by
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Talin Avanesian (2016)
Hydrogen adsorption and desorption from Cu(111) and Cu(211).
Kun Cao (2018)
Direct conversion of syngas to DME: synthesis of new Cu-based hybrid catalysts using Fehling’s solution, elimination of the calcination step
S. Asthana (2017)
DFT Study of Nickel‐Catalyzed Low‐Temperature Methanol Synthesis
D. McGuinness (2017)
Catalytic Intermediates of CO2 Hydrogenation on Cu(111) Probed by In Operando Near-Ambient Pressure Technique.
Yinjuan Ren (2018)
Insight into the promotion effect of pre-covered X (C, N and O) atoms on the dissociation of water on Cu(111) surface: A DFT study
Zhao Jiang (2016)
Active Oxygen Vacancy Site for Methanol Synthesis from CO2 Hydrogenation on In2O3(110): A DFT Study
Jing-yun Ye (2013)
Insight into the Preference Mechanism of CHx (x = 1–3) and C–C Chain Formation Involved in C2 Oxygenate Formation from Syngas on the Cu(110) Surface
R. Zhang (2013)
Microscopic View of the Active Sites for Selective Dehydrogenation of Formic Acid on Cu(111)
M. Marcinkowski (2015)
Be12O12 Nano-cage as a Promising Catalyst for CO2 Hydrogenation
Haiyan Zhu (2017)
A remarkable difference in CO2 hydrogenation to methanol on Pd nanoparticles supported inside and outside of carbon nanotubes.
Jijie Wang (2015)
Insight into the effect of promoter Co on C 2 oxygenate formation from syngas on CoCu(100) and Cu(100): A comparative DFT study
Xuanyu Sun (2018)
Mechanistic Study of Methanol Synthesis from CO2 and H2 on a Modified Model Mo6S8 Cluster
Cheng Liu (2015)
Catalysis for C1 Chemistry: Oxidative Coupling of Methane using Nanofiber Catalysts and Discovery of Catalysts for Atmospheric Reduction of CO2 to Methanol - eScholarship
Bahman Zohour (2017)
Role of the Zn atomic arrangements in enhancing the activity and stability of the kinked Cu(2 1 1) site in CH3OH production by CO2 hydrogenation and dissociation: First-principles microkinetic modeling study
Deok Yeon Jo (2019)
Mechanism and structure sensitivity of methanol synthesis from CO2 over SiO2-supported Cu nanoparticles
A. Karelovic (2019)
CO2 hydrogenation to methanol over La-Mn-Cu-Zn-O based catalysts derived from perovskite precursors
F. Li (2017)
Optimizing Binding Energies of Key Intermediates for CO2 Hydrogenation to Methanol over Oxide-Supported Copper.
Shyam Kattel (2016)
An efficient iridium catalyst for reduction of carbon dioxide to methane with trialkylsilanes.
S. Park (2012)
In situ infrared study of formate reactivity on water–gas shift and methanol synthesis catalysts
Kilian Kobl (2015)
Hydrogenation of Carbon Dioxide to Methanol by Using a Homogeneous Ruthenium–Phosphine Catalyst
Sebastian Wesselbaum (2012)
Kinetic Monte Carlo Simulation of Statistical Mechanical Models and Coarse-Grained Mesoscale Descriptions of Catalytic Reaction-Diffusion Processes: 1D Nanoporous and 2D Surface Systems.
D. Liu (2015)
Copper Nanocrystals Encapsulated in Zr-based Metal-Organic Frameworks for Highly Selective CO2 Hydrogenation to Methanol.
Bunyarat Rungtaweevoranit (2016)
H2O/D2O exchange on SnO2 materials in the presence of CO: Operando spectroscopic and electric resistance measurements
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An overview of catalytic conversion of CO2 into fuels and chemicals using metallic organic frameworks
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Towards a methanol economy based on homogeneous catalysis: methanol to H2 and CO2 to methanol.
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L. Li (2015)
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