A first-principles study on the hydrogenation of acetone on HxMoO3 surface |
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| Affiliation: | 1. Institute for Advanced Materials, Hubei Key Laboratory of Pollutant Analysis &Reuse Technology, Hubei Normal University, Huangshi 435002, China;2. The State Key Laboratory of Refractories and Metallurgy, College of Materials and Metallurgy, Wuhan University of Science and Technology, Wuhan 430081, China;3. National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China;1. College of Science, Northeast Agricultural University, Harbin, Heilongjiang, 150030 PR China;2. Department of Chemistry, College of Science, Northeast Forestry University, Harbin 150040, PR China;1. School of Chemistry, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand;2. Mechanical System Division, Synchrotron Light Research Institute (Public Organization), Nakhon Ratchasima 30000, Thailand;3. Center of Excellent on Advanced Functional Materials (CoE-AFM), Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand;4. Research Network NANOTEC-SUT on Advanced Nanomaterials and Characterization, School of Chemistry, Suranaree University, Nakhon Ratchasima 30000, Thailand;2. Department of Applied Physics, Eindhoven University of Technology, 5600MB, Eindhoven, the Netherlands;3. DIFFER, Dutch Institute for Fundamental Energy Research, De Zaale 20, 5612 AJ, Eindhoven, the Netherlands;4. Institute of Polymers, Bulgarian Academy of Sciences, Acad. Georgi Bonchev 103A Str., BG 1113, Sofia, Bulgaria;1. Lehigh Carbon Community College. Schnecksville, PA, 18078, USA;2. Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, PA, 15282, USA |
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| Abstract: | Hydrogenation of acetone on the (010) surface of hydrogen molybdenum bronzes was investigated by density functional theory (DFT) calculations with periodic slab models. The formation of H-bond between the carbonyl oxygen of acetone and the terminal OH group of the surface leads to a stable adsorption of acetone. The effect of hydrogen concentration in the bronzes on the hydrogenation of acetone was systematically investigated, indicating the hydrogenation reaction is a one-step concerted and exothermic process regardless of the hydrogen contents in the bronzes surface. The 8H surface with increased H-content shows a significantly exothermic reaction process and exhibits the smallest kinetic barrier compared with 4H or 6H surfaces. Additionally, the selectivity for hydrogenation acetone could increase owing the absence of C C bond activation. The findings in this study can help with designing of high-efficient and low-cost metal oxide catalysts for hydrogenation of unsaturated substances. |
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| Keywords: | First-principles study Acetone hydrogenation H content |
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