Optimizing Binding Energies of Key Intermediates for CO 2 Hydrogenation to Methanol over Oxide-Supported Copper

doi:10.1021/jacs.6b05791

Title: Optimizing Binding Energies of Key Intermediates for CO ₂ Hydrogenation to Methanol over Oxide-Supported Copper

Abstract

Rational optimization of catalytic performance has been one of the major challenges in catalysis. We report a bottom-up study on the ability of TiO₂ and ZrO₂ to optimize the CO₂ conversion to methanol on Cu, using combined density functional theory (DFT) calculations, kinetic Monte Carlo (KMC) simulations, in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) measurements, and steady-state flow reactor tests. Furthermore, the theoretical results from DFT and KMC agree with in situ DRIFTS measurements, showing that both TiO₂ and ZrO₂ help to promote methanol synthesis on Cu via carboxyl intermediates and the reverse water–gas-shift (RWGS) pathway; the formate intermediates, on the other hand, likely act as a spectator eventually. The origin of the superior promoting effect of ZrO₂ is associated with the fine-tuning capability of reduced Zr³⁺ at the interface, being able to bind the key reaction intermediates, e.g. *CO₂, *CO, *HCO, and *H₂CO, moderately to facilitate methanol formation. Our study demonstrates the importance of synergy between theory and experiments to elucidate the complex reaction mechanisms of CO₂ hydrogenation for the realization of a better catalyst by design.

Publication Date:: 2016-08-29

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1345746

Report Number(s):: BNL-113590-2017-JA
Journal ID: ISSN 0002-7863; R&D Project: CO009; KC0302010

Grant/Contract Number:: SC00112704

Resource Type:: Accepted Manuscript

Journal Name:: Journal of the American Chemical Society

Additional Journal Information:: Journal Volume: 138; Journal Issue: 38; Journal ID: ISSN 0002-7863

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Optimizing Binding Energies of Key Intermediates for CO 2 Hydrogenation to Methanol over Oxide-Supported Copper.  United States: N. p., 2016. 
        Web.  doi:10.1021/jacs.6b05791.

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                    Optimizing Binding Energies of Key Intermediates for CO 2 Hydrogenation to Methanol over Oxide-Supported Copper.  United States.  doi:10.1021/jacs.6b05791.

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                    Mon .  
        "Optimizing Binding Energies of Key Intermediates for CO 2 Hydrogenation to Methanol over Oxide-Supported Copper".  United States.  doi:10.1021/jacs.6b05791.  https://www.osti.gov/servlets/purl/1345746.

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@article{osti_1345746,

  title        = {Optimizing Binding Energies of Key Intermediates for CO 2 Hydrogenation to Methanol over Oxide-Supported Copper},

  author       = {None, None},

  abstractNote = {Rational optimization of catalytic performance has been one of the major challenges in catalysis. We report a bottom-up study on the ability of TiO2 and ZrO2 to optimize the CO2 conversion to methanol on Cu, using combined density functional theory (DFT) calculations, kinetic Monte Carlo (KMC) simulations, in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) measurements, and steady-state flow reactor tests. Furthermore, the theoretical results from DFT and KMC agree with in situ DRIFTS measurements, showing that both TiO2 and ZrO2 help to promote methanol synthesis on Cu via carboxyl intermediates and the reverse water–gas-shift (RWGS) pathway; the formate intermediates, on the other hand, likely act as a spectator eventually. The origin of the superior promoting effect of ZrO2 is associated with the fine-tuning capability of reduced Zr3+ at the interface, being able to bind the key reaction intermediates, e.g. *CO2, *CO, *HCO, and *H2CO, moderately to facilitate methanol formation. Our study demonstrates the importance of synergy between theory and experiments to elucidate the complex reaction mechanisms of CO2 hydrogenation for the realization of a better catalyst by design.},

  doi          = {10.1021/jacs.6b05791},

  journal      = {Journal of the American Chemical Society},

  number       = 38,

  volume       = 138,

  place        = {United States},

  year         = {2016},

  month        = {8}

}

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DOI: 10.1021/jacs.6b05791

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Title: Optimizing Binding Energies of Key Intermediates for CO 2 Hydrogenation to Methanol over Oxide-Supported Copper

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Title: Optimizing Binding Energies of Key Intermediates for CO ₂ Hydrogenation to Methanol over Oxide-Supported Copper

Selective Hydrogenation of CO ₂ to CH ₃ OH on Supported Cu Nanoparticles Promoted by Isolated Ti ^IV Surface Sites on SiO ₂
journal, February 2019

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journal, May 2019

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journal, July 2019

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journal, February 2019

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journal, July 2019

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journal, May 2019

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journal, August 2019

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journal, July 2019

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journal, February 2017

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journal, April 2018

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journal, February 2019

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journal, January 2017

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journal, September 2017

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journal, April 2018

Direct Production of Higher Oxygenates by Syngas Conversion over a Multifunctional Catalyst
journal, February 2019

Ethanol and Higher Alcohols Synthesis from Syngas over CuCoM (M=Fe, Cr, Ga and Al) Nanoplates Derived From Hydrotalcite‐Like Precursors
journal, April 2019

Capsule‐Structured Copper–Zinc Catalyst for Highly Efficient Hydrogenation of Carbon Dioxide to Methanol
journal, November 2019

Sequential Oxygen Reduction and Adsorption for Carbon Dioxide Purification for Flue Gas Applications
journal, March 2019

Mechanism of the Reverse Water–Gas Shift Reaction Catalyzed by Cu12TM Bimetallic Nanocluster: A Density Functional Theory Study
journal, February 2018

Exploring the ternary interactions in Cu–ZnO–ZrO2 catalysts for efficient CO2 hydrogenation to methanol
journal, March 2019

Polymorph selection towards photocatalytic gaseous CO2 hydrogenation
journal, June 2019

Cu2O nanocubes with mixed oxidation-state facets for (photo)catalytic hydrogenation of carbon dioxide
journal, September 2019

Carboxyl intermediate formation via an in situ-generated metastable active site during water-gas shift catalysis
journal, September 2019

DFT study of CO ₂ conversion on InZr ₃ (110) surface
journal, January 2017

Activation of CO ₂ by supported Cu clusters
journal, January 2017

Heterogeneous catalytic hydrogenation of CO ₂ by metal oxides: defect engineering – perfecting imperfection
journal, January 2017

Selective hydrogenation of CO ₂ to methanol catalyzed by Cu supported on rod-like La ₂ O ₂ CO ₃
journal, January 2018

A short review of recent advances in CO 2 hydrogenation to hydrocarbons over heterogeneous catalysts
journal, January 2018

Core electron binding energies of adsorbates on Cu(111) from first-principles calculations
journal, January 2018

Methanol synthesis via CO ₂ hydrogenation over CuO–ZrO ₂ prepared by two-nozzle flame spray pyrolysis
journal, January 2018

Mechanistic study of dry reforming of ethane by CO ₂ on a bimetallic PtNi(111) model surface
journal, January 2018

Efficient synthesis of ethanol by methanol homologation using CO ₂ at lower temperature
journal, January 2019

Design of efficient bifunctional catalysts for direct conversion of syngas into lower olefins via methanol/dimethyl ether intermediates
journal, January 2018

CO ₂ adsorption on hydroxylated In ₂ O ₃ (110)
journal, January 2019

Nano-sized ZrO ₂ derived from metal–organic frameworks and their catalytic performance for aromatic synthesis from syngas
journal, January 2019

Efficient transformative HCHO capture by defective NH ₂ -UiO-66(Zr) at room temperature
journal, January 2019

Active sites for tandem reactions of CO ₂ reduction and ethane dehydrogenation
journal, July 2018

Highly efficient binary copper−iron catalyst for photoelectrochemical carbon dioxide reduction toward methane
journal, January 2020

Methanol synthesis revisited: reaction mechanisms in CO/CO ₂ hydrogenation over Cu/ZnO and DFT analysis
journal, January 2019

N-doping nanoporous carbon microspheres derived from MOFs for highly efficient removal of formaldehyde
journal, January 2019

A highly selective and stable ZnO-ZrO ₂ solid solution catalyst for CO ₂ hydrogenation to methanol
journal, October 2017

Active sites for CO ₂ hydrogenation to methanol on Cu/ZnO catalysts
journal, March 2017

Na ⁺ -gated water-conducting nanochannels for boosting CO ₂ conversion to liquid fuels
journal, February 2020

Copper–Zirconia Catalysts: Powerful Multifunctional Catalytic Tools to Approach Sustainable Processes
journal, February 2020

Methanol Synthesis from CO2: A Review of the Latest Developments in Heterogeneous Catalysis
journal, November 2019