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129 Treffer

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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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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 × 10−5bar, 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, aCOand 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

Kundu, Subrata Kumar ; Vijay Solomon, Rajadurai ; et al.

In: Catalysis Science & Technology, Jg. 11 (2021), Heft 18, S. 6163-6181

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Detailansicht für Treffer 3 öffnen

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Enhanced HDO activity of Ni2P promoted with noble metals

Rodríguez-Castellón, Enrique ; Juan Antonio Cecilia ; et al.

In: Catalysis Science & Technology, Jg. 6 (2016), S. 7323-7333

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Composition-directed FeXMo2−XP bimetallic catalysts for hydrodeoxygenation reactionsElectronic supplementary information (ESI) available: Reaction mechanisms (HDO2 and HDO3), lattice parameters (Table S1), surface energies (Table S2), molar ratios of Fe to Mo (Table S3), in situDRIFT bands of pyridine (Table S4), bond lengths (Table S5), effect of the change in the K-points grid on activation energy barrier (Table S6), adsorption energies of n-alkanes (Table S7), activation energies required for phenol HDO (Table S8), HRTEM images of Fe0.99Mo1.01P (Fig. S1), XP spectra of FeXMo2−XP (Fig. S2), in situDRIFT spectra of Fe0.99Mo1.01P (Fig. S3), XP spectra of Fe1.55Mo0.45P post TOS run (Fig. S5), optimized structures of phenol/benzonitrile/reaction intermediate species and phenol deprotonation on the (112) facets for Fe1Mo1P and Fe1.5Mo0.5P (Fig. S4, S6 and S13). See DOI: 10.1039/c7cy00324b

RenselAuthors DJR, Dallas J. ; JK ; et al.

In: Catalysis Science & Technology, Jg. 7 (2017), Heft 9, S. 1857-1867

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Enhanced HDO activity of Ni<subscript>2</subscript>P promoted with noble metals.

Cecilia, J. A. ; Infantes-Molina, A. ; et al.

In: Catalysis Science & Technology, Jg. 6 (2016-10-07), Heft 19, S. 7323-7333

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DFT insights into crystal plane effects of molybdenum phosphide (MoP) on the catalytic performance in deoxygenation of palmitic acidElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d3cy01179h

Kamchompoo, Suparada ; Wongnongwa, Yutthana ; et al.

In: Catalysis Science & Technology, Jg. 14 (2024), Heft 1, S. 190-201

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Hydrodeoxygenation and hydrodenitrogenation of n-hexadecanamide over Pt catalysts: effect of the supportElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d3cy01480k

Verkama, Emma ; Albersberger, Sylvia ; et al.

In: Catalysis Science & Technology, Jg. 14 (2024), Heft 2, S. 431-448

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Detailansicht für Treffer 9 öffnen

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academicJournal
Detailansicht für Treffer 10 öffnen

Hydrodeoxygenation of acetic acid over Ni-promoted Cu-based catalysts: a theoretical mechanism and kinetic studyElectronic supplementary information (ESI) available: The stability test for various NiCu (111) surfaces with different Ni dispersions (Table S1); rate equation of each elementary reaction (Table S2); completed barrier, reaction energies and rates of elementary reaction on NiCu (111) surface (Table S3); coverage of surface species on NiCu (111) surface (Table S4); barrier, reaction energies and rates of elementary step on Cu (111) surface (Table S5); computational details and steady-state equations involved in the reaction on NiCu (111) surface (Table S6); configurations of adsorbates (Fig. S1); IS, TS and FS of elementary step on Cu (111) surface (Fig. S2). See DOI: https://doi.org/10.1039/d2cy02097a

Zhang, Minhua ; Du, Jingbo ; et al.

In: Catalysis Science & Technology, Jg. 13 (2023), Heft 5, S. 1345-1357

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Insights into the mechanism of carboxylic acid hydrogenation into alcohols at the MnO/Cu (111) interface: a combined DFT and kinetic studyElectronic supplementary information (ESI) available: Coverage of surface species at the MnO/Cu (111) surface (Table S1) and Cu (111) surface (Table S2); activation barrier, reaction energies in Gibbs free energy and rates of elementary reaction on Cu (111) surface (Table S3); computational details involved in the modeling (ESI S1) and kinetic simulations (ESI S2 and Table S4); the configurations of several possible MnO/Cu (111) model (Fig. S1); the average binding energies of the MnO/Cu (111) model candidate (Fig. S2); Gibbs free energy change during the hydroxylation process (Fig. S3); configurations of adsorbates on Cu(111) surface (Fig. S4); IS, TS and FS of elementary step on Cu (111) surface (Fig. S5). The coverage of surface species at the MnO/Cu (111) surface as a function of temperature (Fig. S6). See DOI: https://doi.org/10.1039/d3cy00247k

Du, Jingbo ; Chen, Yifei ; et al.

In: Catalysis Science & Technology, Jg. 13 (2023), Heft 10, S. 3158-3173

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Recent applications of nickel and nickel-based bimetallic catalysts for hydrodeoxygenation of biomass-derived oxygenates to fuels

Yu, Xinbin ; Williams, Christopher T.

In: Catalysis Science & Technology, Jg. 13 (2023), Heft 3, S. 802-825

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Structure sensitivity in Pt-catalyzed hydrodeoxygenation of multi-oxygenated lignol model compoundsElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d3cy00757j

Marlowe, Justin ; Ford, Peter C. ; et al.

In: Catalysis Science & Technology, Jg. 13 (2023), Heft 19, S. 5662-5678

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Sustainable production of bio-propionic acid: synergy between vacancy and thermoelectron in MoS2/MoO3composite-enhanced hydrodeoxygenation of lactic acidElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2cy01913b

Liu, Ruixue ; Li, Xinli ; et al.

In: Catalysis Science & Technology, Jg. 13 (2023), Heft 4, S. 1221-1232

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Enhancing the anisole hydrodeoxygenation activity over Ni/Nb2O5−xby tuning the oxophilicity of the supportElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2cy01745h

Ali, Hadi ; Vandevyvere, Tom ; et al.

In: Catalysis Science & Technology, Jg. 13 (2023), Heft 4, S. 1140-1153

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Investigating deposition sequence during synthesis of Pd/Al2O3catalysts modified with organic monolayersElectronic supplementary information (ESI) available. See DOI: 10.1039/d1cy02131a

Blanchette, Zachary ; Zhang, Jing ; et al.

In: Catalysis Science & Technology, Jg. 12 (2022), Heft 7, S. 2306-2314

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CoZn/N-Doped porous carbon derived from bimetallic zeolite imidazolate framework/g-C3N4for efficient hydrodeoxygenation of vanillinElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2cy00642a

Qiu, Zegang ; He, Xiaoxia ; et al.

In: Catalysis Science & Technology, Jg. 12 (2022), Heft 16, S. 5178-5188

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Evidence of dependence between the deoxygenation activity and metal–support interfaceElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2cy00969b

Abreu Teles, Camila ; Duong, Nhung ; et al.

In: Catalysis Science & Technology, Jg. 12 (2022), Heft 19, S. 5961-5969

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Predicting an optimal oxide/metal catalytic interface for hydrodeoxygenation chemistry of biomass derivativesElectronic supplementary information (ESI) available. See DOI: 10.1039/d1cy00707f

Deo, Shyam ; Janik, Michael J.

In: Catalysis Science & Technology, Jg. 11 (2021), Heft 16, S. 5606-5618

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Oxygen binding energy of doped metal: a shortcut to efficient Ni-based bimetallic catalysts for the hydrodeoxygenation reactionElectronic supplementary information (ESI) available. See DOI: 10.1039/d1cy00496d

Chen, Lifang ; Liu, Wei ; et al.

In: Catalysis Science & Technology, Jg. 11 (2021), Heft 13, S. 4376-4386

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