Catalytic Reaction Rates Controlled by Metal Oxidation State: C−H Bond Cleavage in Methane over Nickel‐Based Catalysts

Che, Fanglin; Ha, Su; McEwen, Jean‐Sabin

doi:10.1002/ange.201611796

Title: Catalytic Reaction Rates Controlled by Metal Oxidation State: C−H Bond Cleavage in Methane over Nickel‐Based Catalysts

Journal Article · 26 February 2017 · Angewandte Chemie

DOI: https://doi.org/10.1002/ange.201611796 · OSTI ID:1401279

Che, Fanglin ^[1]; Ha, Su ^[1];

^[1]

The Gene and Linda Voiland School of Chemical Engineering and Bioengineering Washington State University Pullman WA 99164 USA

Abstract The role of low concentrations of carbon complexes in hydrocarbon decomposition over transition metal surfaces has been a topic of much debate over the past decades. It is also a mystery as to whether or not electric fields can enhance hydrocarbon conversion in an electrochemical device at lower than normal reforming temperatures. To provide a “bottom‐up” fundamental insight, C−H bond cleavage in methane over Ni‐based catalysts was investigated. Our theoretical results show that the presence of carbon or carbide‐like species at the interface between the Ni cluster and its metal‐oxide support, as well as the application of an external positive electric field, can significantly increase the Ni oxidation state. Furthermore, the first C−H bond cleavage in methane is favored as the local oxidation state of Ni increases. Thus, the presence of a low concentration of carbon species, or the addition of a positive electric field will improve the hydrocarbon activation process.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: NONE; AC02-06CH11357

OSTI ID:: 1401279

Journal Information:: Angewandte Chemie, Journal Name: Angewandte Chemie Journal Issue: 13 Vol. 129; ISSN 0044-8249

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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