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  1. Dieser Titel kann aus lizenzrechtlichen Gründen nur im Campusnetz oder nach Anmeldung angezeigt werden!
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  2. Vincent Sahayaraj, Daniel ; A, Lusi ; et al.
    In: Energy & environmental science, Jg. 16 (2023), Heft 1, S. 97-112
    serialPeriodical
  3. Kunamalla, Alekhya ; Shrirame, Bhushan S. ; et al.
    In: Energy advances, Jg. 1 (2022), Heft 2, S. 99-112
    serialPeriodical
  4. Wang, Jiequan ; Chen, Xiao ; et al.
    In: Sustainable energy & fuels, Jg. 6 (2022), Heft 12, S. 3025-3034
    serialPeriodical
  5. Kumar, Loveneesh ; Verma, Nishant ; et al.
    In: New journal of chemistry, Jg. 46 (2022), Heft 7, S. 3472-3481
    serialPeriodical
  6. Wang, Shuai ; Liu, Yanxiu ; et al.
    In: Sustainable energy & fuels, Jg. 6 (2022), Heft 18, S. 4183-4196
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  7. Surface structure sensitivity of hydrodeoxygenation of biomass-derived organic acids over palladium catalysts: a microkinetic modeling approachElectronic supplementary information (ESI) available: Effects of solvents, i.e., water and 1, 4-dioxane, on reaction free energies and activation energies in eV of all the elementary reaction steps in the HDO of propanoic acid over Pd(100) and Pd(111) at a temperature of 473 K, a propionic acid gas phase partial pressure of 1 bar, a CO gas phase partial pressure of 1 × 10−5 bar, and a hydrogen partial pressure of 0.01 bar using ±10% of the default COSMO palladium cavity radius (Table S1), CO and H lateral interaction coefficients, aCO and aH, of surface intermediates on Pd(100) and Pd(111) at a temperature of 473 K (Table S2), TOFs (s−1) of various elementary steps on Pd(100) and Pd(111) in water with +10% increased palladium COSMO cavity radius at a temperature of 473 K, a propionic acid gas phase partial pressure of 1 bar, a CO gas phase partial pressure of 1 × 10−5 bar, and a hydrogen partial pressure of 0.01 bar (Fig. S1), TOFs (s−1) of various elementary steps on Pd(100) and Pd(111) in water with −10% decreased palladium COSMO cavity radius at a temperature of 473 K, a propionic acid gas phase partial pressure of 1 bar, a CO gas phase partial pressure of 1 × 10−5 bar, and a hydrogen partial pressure of 0.01 bar (Fig, S2), TOFs (s−1) of various elementary steps on Pd(100) and Pd(111) in 1, 4-dioxane with +10% increased palladium COSMO cavity radius at a temperature of 473 K, a propionic acid gas phase partial pressure of 1 bar, a CO gas phase partial pressure of 1 × 10−5 bar and a hydrogen partial pressure of 0.01 bar (Fig. S3), TOFs (s−1) of various elementary steps in 1, 4-dioxane with −10% decreased palladium COSMO cavity radius at a temperature of 473 K, a propionic acid gas phase partial pressure of 1 bar, a CO gas phase partial pressure of 1 × 10−5 bar, and a hydrogen partial pressure of 0.01 bar (Fig. S4) and different shapes of cluster sizes cut from Pd(100) surface, which are used in solvation calculations for HDO of propanoic acid on Pd(100), plot of CO adsorption energy on Pd(100) surface in liquid water vs. number of metal atoms in the respective cluster, 30 × 21 cluster model (consists of 51 Pd atoms) cut from Pd(111) surface used in solvation calculations for HDO of propanoic acid on Pd(111) (Fig. S5). See DOI: 10.1039/d1cy01029h
    Kundu, Subrata Kumar ; Vijay Solomon, Rajadurai ; et al.
    In: Catalysis science & technology, Jg. 11 (2021), Heft 18, S. 6163-6181
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  8. Wang, Chunli ; Zhang, Zhihao ; et al.
    In: Molecular Systems Design and Engineering, Jg. 6 (2021), Heft 11, S. 918-924
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  9. Cheah, You Wayne ; Salam, Muhammad Abdus ; et al.
    In: Sustainable energy & fuels, Jg. 5 (2021), Heft 7, S. 2097-2113
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  10. Li, Simin ; Liu, Baoyuan ; et al.
    In: Green chemistry, Jg. 22 (2020), Heft 21, S. 7406-7416
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  11. Arora, Shalini ; Gupta, Neeraj ; et al.
    In: Green chemistry, Jg. 22 (2020), Heft 6, S. 2018-2027
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  12. SarkarThese authors contributed equally., Chitra ; Shit, Subhash Chandra ; et al.
    In: Green chemistry, Jg. 22 (2020), Heft 6, S. 2049-2068
    serialPeriodical
  13. Cecilia, J. A. ; Infantes-Molina, A. ; et al.
    In: CATALYSIS SCIENCE AND TECHNOLOGY -CAMBRIDGE-, Jg. 6 (2016), Heft 19, S. 7323-7333
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  14. Pucher, H. ; Schwaiger, N. ; et al.
    In: GREEN CHEMISTRY, Jg. 17 (2015), Heft 2, S. 1291-1298
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  15. Li, Simin ; Liu, Baoyuan ; et al.
    In: Green Chemistry, Jg. 22 (2020-11-07), Heft 21, S. 7406-7416
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  16. Naumann, C. ; Kuchel, P.
    In: POLYMER CHEMISTRY, Jg. 1 (2010), Heft 7, S. 1109-1116
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  17. NAUMENKO, O ; HU, S.-M ; et al.
    In: PCCP. Physical chemistry chemical physics (Print), Jg. 6 (2004), Heft 5, S. 910-918
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  18. Naumenko, O. ; Hu, S. M. ; et al.
    In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY, Jg. 6 (2004), Heft 5, S. 910-918
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  19. Pastorczak, M ; Nejbauer, M ; et al.
    In: Physical chemistry chemical physics : PCCP, Jg. 21 (2019-08-21), Heft 31, S. 16895-16904
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