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

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

Research output: Contribution to journal › Article › peer-review

50 Scopus citations

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.

Original language	English (US)
Pages (from-to)	3983-3986
Number of pages	4
Journal	Chemical Communications
Volume	56
Issue number	28
DOIs	https://doi.org/10.1039/c9cc10055e
State	Published - Apr 11 2020

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Catalysis
Ceramics and Composites
General Chemistry
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

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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.",

author = "Xiaowa Nie and Xianxuan Ren and Chunyan Tu and Chunshan Song and Xinwen Guo and Chen, \{Jingguang G.\}",

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T1 - Computational and experimental identification of strong synergy of the Fe/ZnO catalyst in promoting acetic acid synthesis from CH4 and CO2

AU - Nie, Xiaowa

AU - Ren, Xianxuan

AU - Tu, Chunyan

AU - Song, Chunshan

AU - Guo, Xinwen

AU - Chen, Jingguang G.

N1 - Publisher Copyright: © The Royal Society of Chemistry.

PY - 2020/4/11

Y1 - 2020/4/11

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/85083003471

UR - https://www.scopus.com/pages/publications/85083003471#tab=citedBy

U2 - 10.1039/c9cc10055e

DO - 10.1039/c9cc10055e

M3 - Article

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AN - SCOPUS:85083003471

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VL - 56

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JO - Chemical Communications

JF - Chemical Communications

IS - 28

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

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