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Acetic acid convers...
Acetic acid conversion to ketene on Cu2O(100) : Reaction mechanism deduced from experimental observations and theoretical computations
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- Tissot, Heloise (författare)
- KTH,Material- och nanofysik,KTH Royal Inst Technol, Sch Engn Sci, Mat & Nano Phys, SE-10044 Stockholm, Sweden.
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- Halldin Stenlid, Joakim (författare)
- Stockholms universitet,Fysikum,Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden.
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- Wang, Chunlei (författare)
- KTH,Material- och nanofysik,KTH Royal Inst Technol, Sch Engn Sci, Mat & Nano Phys, SE-10044 Stockholm, Sweden.
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- Panahi, M. (författare)
- Koc Univ, Tupra Energy Ctr KUTEM, TR-34450 Istanbul, Turkey.;Koc Univ, Dept Chem, TR-34450 Istanbul, Turkey.
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- Kaya, S. (författare)
- Koc Univ, Tupra Energy Ctr KUTEM, TR-34450 Istanbul, Turkey.;Koc Univ, Dept Chem, TR-34450 Istanbul, Turkey.
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- Brinck, Tore, Professor, 1965- (författare)
- KTH,Tillämpad fysikalisk kemi,KTH Royal Inst Technol, Sch Engn Sci Chem Biotechnol & Hlth, Dept Chem, Appl Phys Chem, SE-10044 Stockholm, Sweden.
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- Sassa, Y. (författare)
- Chalmers Univ Technol, Dept Phys, SE-41296 Gothenburg, Sweden.
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- Johansson, Fredrik (författare)
- Uppsala universitet,Energimaterialens fysik
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- Weissenrieder, Jonas (författare)
- KTH,Material- och nanofysik,KTH Royal Inst Technol, Sch Engn Sci, Mat & Nano Phys, SE-10044 Stockholm, Sweden.
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(creator_code:org_t)
- Elsevier BV, 2021
- 2021
- Engelska.
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Ingår i: Journal of Catalysis. - : Elsevier BV. - 0021-9517 .- 1090-2694. ; 402, s. 154-165
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Abstract
Ämnesord
Stäng
- Ketene, a versatile reagent in production of fine and specialty chemicals, is produced from acetic acid. We investigate the synthesis of ketene from acetic acid over the (3,0;1,1) surface of Cu2O(1 0 0) through analysis of the adsorption and desorption characteristics of formic and acetic acids. The results allow us to establish a reaction mechanism for ketene formation. Observations from x-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy, and temperature programmed desorption (TPD), supported by a comparison with formic acid results, suggest that acetic acid reacts with Cu2O through deprotonation to form acetate species coordinated to copper sites and hydroxylation of nearby surface oxygen sites. For formic acid the decomposition of adsorbed formate species results in desorption of CO2 and CO while, for acetic acid, high yields of ketene are observed at temperature >500 K. Modeling by density functional theory (DFT) confirms the strong interaction of acetic acid with the (3,0;1,1) surface and the spontaneous dissociation into adsorbed acetate and hydrogen atom species, the latter forming an OH-group. In an identified reaction intermediate ketene binds via all C and O atoms to Cu surface sites, in agreement with interpretations from XPS. In the vicinity of the adsorbate the surface experiences a local reorganization into a c(2 × 2) reconstruction. The total computed energy barrier for ketene formation is 1.81 eV in good agreement with the 1.74 eV obtained from TPD analysis. Our experimental observations and mechanistic DFT studies suggests that Cu2O can operate as an efficient catalyst for the green generation of ketene from acetic acid.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Kemiteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Chemical Engineering (hsv//eng)
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Organisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Organic Chemistry (hsv//eng)
Nyckelord
- Heterogeneous catalysis
- Acetic acid
- Ketene
- Scanning tunneling microscopy
- X-ray photoelectron spectroscopy
- Density functional theory
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Tissot, Heloise
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Halldin Stenlid, ...
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Wang, Chunlei
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Panahi, M.
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Kaya, S.
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Brinck, Tore, Pr ...
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visa fler...
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Sassa, Y.
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Johansson, Fredr ...
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Weissenrieder, J ...
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- Om ämnet
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- NATURVETENSKAP
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NATURVETENSKAP
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och Kemi
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- TEKNIK OCH TEKNOLOGIER
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TEKNIK OCH TEKNO ...
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och Kemiteknik
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- NATURVETENSKAP
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NATURVETENSKAP
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och Kemi
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och Oorganisk kemi
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- NATURVETENSKAP
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NATURVETENSKAP
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och Kemi
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och Organisk kemi
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Journal of Catal ...
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Stockholms universitet
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Kungliga Tekniska Högskolan
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Uppsala universitet