Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol

Yifeng Zhu; Jian Zheng; Jingyun Ye; Yanran Cui; Katherine Koh; Libor Kovarik; Donald M. Camaioni; John L. Fulton; Donald G. Truhlar; Matthew Neurock; Christopher J. Cramer; Oliver Y. Gutiérrez; Johannes A. Lercher

doi:10.1038/s41467-020-19438-w

Nature Communications (Nov 2020)

Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol

Yifeng Zhu,
Jian Zheng,
Jingyun Ye,
Yanran Cui,
Katherine Koh,
Libor Kovarik,
Donald M. Camaioni,
John L. Fulton,
Donald G. Truhlar,
Matthew Neurock,
Christopher J. Cramer,
Oliver Y. Gutiérrez,
Johannes A. Lercher

Affiliations

Yifeng Zhu: Institute for Integrated Catalysis, and Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory
Jian Zheng: Institute for Integrated Catalysis, and Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory
Jingyun Ye: Department of Chemistry, Minnesota Supercomputing Institute, Chemical Theory Center, and Inorganometallic Catalyst Design Center, University of Minnesota
Yanran Cui: Institute for Integrated Catalysis, and Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory
Katherine Koh: Institute for Integrated Catalysis, and Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory
Libor Kovarik: William R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory
Donald M. Camaioni: Institute for Integrated Catalysis, and Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory
John L. Fulton: Institute for Integrated Catalysis, and Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory
Donald G. Truhlar: Department of Chemistry, Minnesota Supercomputing Institute, Chemical Theory Center, and Inorganometallic Catalyst Design Center, University of Minnesota
Matthew Neurock: Department of Chemistry, Minnesota Supercomputing Institute, Chemical Theory Center, and Inorganometallic Catalyst Design Center, University of Minnesota
Christopher J. Cramer: Department of Chemistry, Minnesota Supercomputing Institute, Chemical Theory Center, and Inorganometallic Catalyst Design Center, University of Minnesota
Oliver Y. Gutiérrez: Institute for Integrated Catalysis, and Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory
Johannes A. Lercher: Institute for Integrated Catalysis, and Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory

DOI: https://doi.org/10.1038/s41467-020-19438-w
Journal volume & issue: Vol. 11, no. 1
pp. 1 – 11

Abstract

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Molecular interactions with both oxides and metals are essential for heterogenous catalysis, leading to remarkable impacts on activity. Here the authors show that a direct link between Cu and ZrO2 in a metal organic framework is required to hydrogenate CO2 to methanol.

Published in Nature Communications

ISSN: 2041-1723 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/ncomms/

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