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- W4292018434 abstract "Carboxylic acid ketonization has recently gained significant attention to produce biomass-derived hydrocarbon fuels as it not only removes the highly reactive carboxylic functional group but also increases the size of the carbon chain. In this study, Ca-doped CeO2-based catalysts were investigated for acetic acid ketonization using a combined experimental and computational approach. Acetic acid conversion was performed across a range of temperatures including higher temperatures relevant to catalytic hot gas filtration (450 °C). Ca addition slightly decreases overall acetic acid ketonization reactivity yet stabilizes the catalyst at the higher temperatures necessary for catalytic hot gas filtration. From density functional theory calculations of the ketonization reaction mechanism, the C–C coupling and water formation steps are identified as two of the most energy-consuming steps on a CeO2 surface with a proximal oxygen vacancy and the presence of a Ca dopant stabilizes the key intermediates. Calculations predict an optimal structure comprising three Ca ensembles to minimize the reaction free energies for C–C coupling and water formation steps. These findings provide a priori information to guide future experiments for ketonization catalyst design and development." @default.
- W4292018434 created "2022-08-17" @default.
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- W4292018434 date "2022-08-16" @default.
- W4292018434 modified "2023-09-30" @default.
- W4292018434 title "Mechanistic Insights and Rational Design of Ca-Doped CeO<sub>2</sub> Catalyst for Acetic Acid Ketonization" @default.
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- W4292018434 cites W1970127494 @default.
- W4292018434 cites W1971264709 @default.
- W4292018434 cites W1979295216 @default.
- W4292018434 cites W1981368803 @default.
- W4292018434 cites W1984230419 @default.
- W4292018434 cites W1986515961 @default.
- W4292018434 cites W1986731219 @default.
- W4292018434 cites W1999807775 @default.
- W4292018434 cites W2000673699 @default.
- W4292018434 cites W2002529545 @default.
- W4292018434 cites W2007040030 @default.
- W4292018434 cites W2007395042 @default.
- W4292018434 cites W2016795805 @default.
- W4292018434 cites W2018087584 @default.
- W4292018434 cites W2020887095 @default.
- W4292018434 cites W2022085321 @default.
- W4292018434 cites W2031430816 @default.
- W4292018434 cites W2035883428 @default.
- W4292018434 cites W2036113194 @default.
- W4292018434 cites W2036426236 @default.
- W4292018434 cites W2037542805 @default.
- W4292018434 cites W2043691039 @default.
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- W4292018434 cites W2046505730 @default.
- W4292018434 cites W2047112603 @default.
- W4292018434 cites W2048506426 @default.
- W4292018434 cites W2058984196 @default.
- W4292018434 cites W2059411852 @default.
- W4292018434 cites W2062033826 @default.
- W4292018434 cites W2064184550 @default.
- W4292018434 cites W2064233242 @default.
- W4292018434 cites W2070543136 @default.
- W4292018434 cites W2075656855 @default.
- W4292018434 cites W2076259686 @default.
- W4292018434 cites W2078377523 @default.
- W4292018434 cites W2079105963 @default.
- W4292018434 cites W2083222334 @default.
- W4292018434 cites W2084589362 @default.
- W4292018434 cites W2084982022 @default.
- W4292018434 cites W2087374183 @default.
- W4292018434 cites W2087698390 @default.
- W4292018434 cites W2095471779 @default.
- W4292018434 cites W2105552426 @default.
- W4292018434 cites W2109639556 @default.
- W4292018434 cites W2111980733 @default.
- W4292018434 cites W2120446525 @default.
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- W4292018434 cites W2126452174 @default.
- W4292018434 cites W2150687058 @default.
- W4292018434 cites W2156099397 @default.
- W4292018434 cites W2230728100 @default.
- W4292018434 cites W2317867457 @default.
- W4292018434 cites W2322407099 @default.
- W4292018434 cites W2413040314 @default.
- W4292018434 cites W2541642944 @default.
- W4292018434 cites W2550228471 @default.
- W4292018434 cites W2560173528 @default.
- W4292018434 cites W2593027020 @default.
- W4292018434 cites W2606733054 @default.
- W4292018434 cites W2736158337 @default.
- W4292018434 cites W2745051808 @default.
- W4292018434 cites W2756857519 @default.
- W4292018434 cites W2765582785 @default.
- W4292018434 cites W2768449924 @default.
- W4292018434 cites W2771770906 @default.
- W4292018434 cites W2772461777 @default.
- W4292018434 cites W2776070913 @default.
- W4292018434 cites W2904851383 @default.
- W4292018434 cites W2968231969 @default.
- W4292018434 cites W2999733447 @default.
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- W4292018434 doi "https://doi.org/10.1021/acssuschemeng.1c06675" @default.
- W4292018434 hasPublicationYear "2022" @default.
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