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

33 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

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

Access to Document

10.1039/c9cc10055e

Cite this

@article{7b5cf8f8fc92411295f35df571b0eee6,

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

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.}",

note = "Funding Information: This work is supported by the National Key Research and Development Program of China under Contract No. 2016YFB0600902. C. T. and J. G. C. acknowledge support by the U.S. Department of Energy (DOE), Catalysis Science Program, under Contract No. DE-SC0012704. We acknowledge Dr Zhenhua Xie for performing calculations of thermodynamic equilibrium concentrations. Publisher Copyright: {\textcopyright} The Royal Society of Chemistry.",

year = "2020",

month = apr,

day = "11",

doi = "10.1039/c9cc10055e",

language = "English (US)",

volume = "56",

pages = "3983--3986",

journal = "Chemical Communications",

issn = "1359-7345",

publisher = "Royal Society of Chemistry",

number = "28",

}

TY - JOUR

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 - Funding Information: This work is supported by the National Key Research and Development Program of China under Contract No. 2016YFB0600902. C. T. and J. G. C. acknowledge support by the U.S. Department of Energy (DOE), Catalysis Science Program, under Contract No. DE-SC0012704. We acknowledge Dr Zhenhua Xie for performing calculations of thermodynamic equilibrium concentrations. 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 - http://www.scopus.com/inward/record.url?scp=85083003471&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85083003471&partnerID=8YFLogxK

U2 - 10.1039/c9cc10055e

DO - 10.1039/c9cc10055e

M3 - Article

C2 - 32154521

AN - SCOPUS:85083003471

SN - 1359-7345

VL - 56

SP - 3983

EP - 3986

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

Access to Document

Other files and links

Fingerprint

Cite this