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

Abstract

The active sites over commercial copper/zinc oxide/aluminum oxide (Cu/ZnO/Al2O3) catalysts for carbon dioxide (CO2) hydrogenation to methanol, the Zn-Cu bimetallic sites or ZnO-Cu interfacial sites, have recently been the subject of intense debate. Here, we report a direct comparison between the activity of ZnCu and ZnO/Cu model catalysts for methanol synthesis. By combining x-ray photoemission spectroscopy, density functional theory, and kinetic Monte Carlo simulations, we can identify and characterize the reactivity of each catalyst. Both experimental and theoretical results agree that ZnCu undergoes surface oxidation under the reaction conditions so that surface Zn transforms into ZnO and allows ZnCu to reach the activity of ZnO/Cu with the same Zn coverage. These results highlight a synergy of Cu and ZnO at the interface that facilitates methanol synthesis via formate intermediates.

Authors:
ORCiD logo; ORCiD logo; ORCiD logo; ORCiD logo; ORCiD logo
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1434385
Alternate Identifier(s):
OSTI ID: 1377055
Report Number(s):
BNL-114202-2017-JA
Journal ID: ISSN 0036-8075; /sci/355/6331/1296.atom
Grant/Contract Number:  
276047; SC00112704; AC02-05CH11231
Resource Type:
Published Article
Journal Name:
Science
Additional Journal Information:
Journal Name: Science Journal Volume: 355 Journal Issue: 6331; Journal ID: ISSN 0036-8075
Publisher:
American Association for the Advancement of Science (AAAS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Kattel, Shyam, Ramírez, Pedro J., Chen, Jingguang G., Rodriguez, José A., and Liu, Ping. Active sites for CO 2 hydrogenation to methanol on Cu/ZnO catalysts. United States: N. p., 2017. Web. doi:10.1126/science.aal3573.
Kattel, Shyam, Ramírez, Pedro J., Chen, Jingguang G., Rodriguez, José A., & Liu, Ping. Active sites for CO 2 hydrogenation to methanol on Cu/ZnO catalysts. United States. doi:https://doi.org/10.1126/science.aal3573
Kattel, Shyam, Ramírez, Pedro J., Chen, Jingguang G., Rodriguez, José A., and Liu, Ping. Thu . "Active sites for CO 2 hydrogenation to methanol on Cu/ZnO catalysts". United States. doi:https://doi.org/10.1126/science.aal3573.
@article{osti_1434385,
title = {Active sites for CO 2 hydrogenation to methanol on Cu/ZnO catalysts},
author = {Kattel, Shyam and Ramírez, Pedro J. and Chen, Jingguang G. and Rodriguez, José A. and Liu, Ping},
abstractNote = {The active sites over commercial copper/zinc oxide/aluminum oxide (Cu/ZnO/Al2O3) catalysts for carbon dioxide (CO2) hydrogenation to methanol, the Zn-Cu bimetallic sites or ZnO-Cu interfacial sites, have recently been the subject of intense debate. Here, we report a direct comparison between the activity of ZnCu and ZnO/Cu model catalysts for methanol synthesis. By combining x-ray photoemission spectroscopy, density functional theory, and kinetic Monte Carlo simulations, we can identify and characterize the reactivity of each catalyst. Both experimental and theoretical results agree that ZnCu undergoes surface oxidation under the reaction conditions so that surface Zn transforms into ZnO and allows ZnCu to reach the activity of ZnO/Cu with the same Zn coverage. These results highlight a synergy of Cu and ZnO at the interface that facilitates methanol synthesis via formate intermediates.},
doi = {10.1126/science.aal3573},
journal = {Science},
number = 6331,
volume = 355,
place = {United States},
year = {2017},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
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DOI: https://doi.org/10.1126/science.aal3573

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Cited by: 135 works
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    • Proceedings of the National Academy of Sciences, Vol. 117, Issue 3
    • DOI: 10.1073/pnas.1911159117

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


    Hydroxylation of ZnO/Cu(1 1 1) inverse catalysts under ambient water vapor and the water–gas shift reaction
    journal, August 2019

    • Orozco, Ivan; Huang, Erwei; Gutiérrez, Ramón A.
    • Journal of Physics D: Applied Physics, Vol. 52, Issue 45
    • DOI: 10.1088/1361-6463/ab37da

    Effect of Al thickness on the structural and ethanol vapor sensing performance of ZnO porous nanostructures prepared by microwave-assisted hydrothermal method
    journal, January 2020

    • Ridha, Noor J.; Alosfur, Firas K. Mohamad; Jumali, Mohammad Hafizuddin Haji
    • Nanotechnology, Vol. 31, Issue 14
    • DOI: 10.1088/1361-6528/ab6235

    Machine learning for the modeling of interfaces in energy storage and conversion materials
    journal, July 2019


    Adsorption-energy-based activity descriptors for electrocatalysts in energy storage applications
    journal, September 2017

    • Wang, Youwei; Qiu, Wujie; Song, Erhong
    • National Science Review, Vol. 5, Issue 3
    • DOI: 10.1093/nsr/nwx119

    Adsorbate-driven reactive interfacial Pt-NiO 1− x nanostructure formation on the Pt 3 Ni(111) alloy surface
    journal, July 2018

    • Kim, Jeongjin; Park, Woong Hyeon; Doh, Won Hui
    • Science Advances, Vol. 4, Issue 7
    • DOI: 10.1126/sciadv.aat3151

    Response to Comment on “Active sites for CO 2 hydrogenation to methanol on Cu/ZnO catalysts”
    journal, August 2017


    Optimized Pt-Based Catalysts for Oxygen Reduction Reaction in Alkaline Solution: A First Principle Study
    journal, January 2018

    • Liu, Shizhong; Liu, Ping
    • Journal of The Electrochemical Society, Vol. 165, Issue 15
    • DOI: 10.1149/2.0171815jes

    Zr-Modified ZnO for the Selective Oxidation of Cinnamaldehyde to Benzaldehyde
    journal, August 2019


    Determination of the Zn Content in Zincian Malachite by X-ray Diffraction
    text, January 2019