Computational and experimental identification of strong synergy of the Fe/ZnO catalyst in promoting acetic acid synthesis from CH4 and CO2

Xiaowa Nie; Xianxuan Ren; Chunyan Tu; Chunshan Song; Xinwen Guo; Jingguang G. Chen

doi:10.1039/C9CC10055E

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Computational and experimental identification of strong synergy of the Fe/ZnO catalyst in promoting acetic acid synthesis from CH₄ and CO₂†

Xiaowa Nie,

‡*^ab Xianxuan Ren,‡^a Chunyan Tu,‡^b Chunshan Song,^ac Xinwen Guo

*^a and Jingguang G. Chen

*^b

Author affiliations

* Corresponding authors

^a State Key Laboratory of Fine Chemicals, PSU-DUT Joint Center for Energy Research, School of Chemical Engineering, Dalian University of Technology, Dalian, Liaoning 116024, P. R. China
E-mail: niexiaowa@dlut.edu.cn, guoxw@dlut.edu.cn

^b Department of Chemical Engineering, Columbia University, New York, NY 10027, USA
E-mail: jgchen@columbia.edu

^c EMS Energy Institute, PSU-DUT Joint Center for Energy Research, Department of Energy & Mineral Engineering, Pennsylvania State University, University Park, PA 16802, USA

Abstract

DFT calculations have identified reaction pathways for acetic acid synthesis from CO₂ and CH₄ on ZnO, Cu/ZnO and Fe/ZnO surfaces. Fe/ZnO exhibits strong synergy in facilitating CH₄ activation, dissociation and C–C coupling. Thus, the surface acetate formation is significantly enhanced. The DFT predictions have been confirmed by in situ DRIFTS experiments.

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Article information

DOI: https://doi.org/10.1039/C9CC10055E
Article type: Communication
Submitted: 30 Dec 2019
Accepted: 03 Mar 2020
First published: 03 Mar 2020

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Chem. Commun., 2020,56, 3983-3986

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Computational and experimental identification of strong synergy of the Fe/ZnO catalyst in promoting acetic acid synthesis from CH₄ and CO₂

X. Nie, X. Ren, C. Tu, C. Song, X. Guo and J. G. Chen, Chem. Commun., 2020, 56, 3983 DOI: 10.1039/C9CC10055E

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Chemical Communications