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Direct deoxygenation reaction of oxygenated model compounds by biomass pyrolysis on the Ni 5 P 4 (001) surface: a computational study

https://doi.org/10.1039/d2se01521h
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Outgoing claims: the papers this work cites, builds on, or argues with.

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The Optimally Performing Fischer–Tropsch Catalyst
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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
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Hydrodeoxygenation of Guaiacol with Molybdenum‐Carbide‐Based Carbon Catalysts
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Future Directions and Industrial Perspectives Micro- and macro-kinetics: Their relationship in heterogeneous catalysis
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Atmospheric Hydrodeoxygenation of Guaiacol over Nickel Phosphide Catalysts: Effect of Phosphorus Composition
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Hydrodeoxygenation of Cresols Over Mo/Al2O3 and CoMo/Al2O3 Sulfided Catalysts
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The Effect of Metal Type on Hydrodeoxygenation of Phenol Over Silica Supported Catalysts
inferredcites →https://doi.org/10.1016/0016-2361(95)00199-9openalex-snapshot
The aryl ether bond reactions with H-donor solvents: guaiacol and tetralin in the presence of catalysts
inferredcites →https://doi.org/10.1016/j.apcata.2010.07.039openalex-snapshot
Hydrodeoxygenation of guaiacol as model compound for pyrolysis oil on transition metal phosphide hydroprocessing catalysts
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Theoretical mechanistic study of CO catalytic oxidation by O2 on an ultra-small 13-atom bimetallic Ag7Au6 cluster
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Hydrodeoxygenation of 2-ethylphenol as a model compound of bio-crude over sulfided Mo-based catalysts: Promoting effect and reaction mechanism
inferredcites →https://doi.org/10.1016/j.apcatb.2016.12.051openalex-snapshot
Kinetics of the hydrodeoxygenation of cresol isomers over Ni2P/SiO2: Proposals of nature of deoxygenation active sites based on an experimental study
inferredcites →https://doi.org/10.1016/j.apcatb.2017.05.003openalex-snapshot
Effect of the support on the hydrodeoxygenation of m-cresol over molybdenum oxide based catalysts
inferredcites →https://doi.org/10.1016/j.apcatb.2017.07.042openalex-snapshot
Hydrodeoxygenation of m-cresol over nickel and nickel phosphide based catalysts. Influence of the nature of the active phase and the support
inferredcites →https://doi.org/10.1016/j.apcatb.2020.119242openalex-snapshot
The combined DFT and microkinetics methods to investigate the favorite sulfur vacancies of Co(Ni)MoS2 catalysts for maximizing HDS/HYDO selectivity
inferredcites →https://doi.org/10.1016/j.apsusc.2021.149872openalex-snapshot
Combined DFT and microkinetic modeling study of SO2 hydrodesulfurization reaction on Ni5P4 catalyst
inferredcites →https://doi.org/10.1016/j.cattod.2012.11.008openalex-snapshot
Hydroprocessing challenges in biofuels production
inferredcites →https://doi.org/10.1016/j.cattod.2015.08.022openalex-snapshot
Influence on nickel particle size on the hydrodeoxygenation of phenol over Ni/SiO 2
inferredcites →https://doi.org/10.1016/j.cattod.2017.08.025openalex-snapshot
Synergistic effects of Ru and Fe on titania-supported catalyst for enhanced anisole hydrodeoxygenation selectivity
inferredcites →https://doi.org/10.1016/j.cattod.2019.08.028openalex-snapshot
Hydrodeoxygenation of phenol using nickel phosphide catalysts. Study of the effect of the support
inferredcites →https://doi.org/10.1016/j.cattod.2020.07.077openalex-snapshot
A systematic study of the synthesis of transition metal phosphides and their activity for hydrodeoxygenation of phenol
inferredcites →https://doi.org/10.1016/j.cej.2017.10.090openalex-snapshot
Effect of composition and preparation of supported MoO3 catalysts for anisole hydrodeoxygenation
inferredcites →https://doi.org/10.1016/j.cej.2020.125586openalex-snapshot
Mechanistic and thermodynamic insights into the deoxygenation of palm oils using Ni2P catalyst: A combined experimental and theoretical study
inferredcites →https://doi.org/10.1016/j.fuproc.2020.106547openalex-snapshot
Effect of operating parameters on the selective catalytic deoxygenation of palm oil to produce renewable diesel over Ni supported on Al2O3, ZrO2 and SiO2 catalysts
inferredcites →https://doi.org/10.1016/j.ijhydene.2007.12.070openalex-snapshot
From biomass to fuels: Hydrotreating of oxygenated compounds
inferredcites →https://doi.org/10.1016/j.jaap.2011.04.011openalex-snapshot
Thermal reactions of guaiacol and syringol as lignin model aromatic nuclei
inferredcites →https://doi.org/10.1016/j.jcat.2017.01.008openalex-snapshot
Mechanistic analysis of the role of metal oxophilicity in the hydrodeoxygenation of anisole
inferredcites →https://doi.org/10.1016/j.jcat.2018.04.025openalex-snapshot
Transition metal doping of Pd(1 1 1) for the NO + CO reaction
inferredcites →https://doi.org/10.1016/j.jcat.2021.01.031openalex-snapshot
Furfural hydrodeoxygenation (HDO) over silica-supported metal phosphides – The influence of metal–phosphorus stoichiometry on catalytic properties
inferredcites →https://doi.org/10.1016/j.renene.2020.09.133openalex-snapshot
Promoting effect of CaO-MgO mixed oxide on Ni/γ-Al2O3 catalyst for selective catalytic deoxygenation of palm oil
inferredcites →https://doi.org/10.1016/j.renene.2022.02.106openalex-snapshot
Catalytic fast pyrolysis of agricultural residues and dedicated energy crops for the production of high energy density transportation biofuels. Part II: Catalytic research
inferredcites →https://doi.org/10.1016/s0926-860x(99)00555-4openalex-snapshot
Catalytic hydrodeoxygenation
inferredcites →https://doi.org/10.1021/acs.chemmater.6b01437openalex-snapshot
Stable Phosphorus-Enriched (0001) Surfaces of Nickel Phosphides
inferredcites →https://doi.org/10.1021/acs.iecr.1c03219openalex-snapshot
Unraveling the Role of Surface Termination in Ni 2 P(001) for the Direct Desulfurization Reaction of Dibenzothiophene (DBT): A Density Functional Theory (DFT) and Microkinetic Study
inferredcites →https://doi.org/10.1021/acs.iecr.5b00563openalex-snapshot
Density Functional Theory-Assisted Microkinetic Analysis of Methane Dry Reforming on Ni Catalyst
inferredcites →https://doi.org/10.1021/acsanm.1c00044openalex-snapshot
Nickel Phosphide Nanoparticles for Selective Hydrogenation of SO2 to H2S
inferredcites →https://doi.org/10.1021/acscatal.1c05495openalex-snapshot
Highly Selective Hydrodeoxygenation of Lignin to Naphthenes over Three-Dimensional Flower-like Ni 2 P Derived from Hydrotalcite
inferredcites →https://doi.org/10.1021/acscatal.5b01391openalex-snapshot
First-Principles-Based Microkinetics Simulations of Synthesis Gas Conversion on a Stepped Rhodium Surface
inferredcites →https://doi.org/10.1021/acscatal.6b01752openalex-snapshot
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inferredcites →https://doi.org/10.1021/acscatal.6b02806openalex-snapshot
Trends in the Surface and Catalytic Chemistry of Transition-Metal Ceramics in the Deoxygenation of a Woody Biomass Pyrolysis Model Compound
inferredcites →https://doi.org/10.1021/acscatal.7b02761openalex-snapshot
Active Role of Phosphorus in the Hydrogen Evolving Activity of Nickel Phosphide (0001) Surfaces
inferredcites →https://doi.org/10.1021/acscatal.7b04403openalex-snapshot
Mechanisms and Active Sites for C–O Bond Rupture within 2-Methyltetrahydrofuran over Ni, Ni12P5, and Ni2P Catalysts
inferredcites →https://doi.org/10.1021/ef0502397openalex-snapshot
Pyrolysis of Wood/Biomass for Bio-oil: A Critical Review
inferredcites →https://doi.org/10.1021/ja9000097openalex-snapshot
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inferredcites →https://doi.org/10.1039/c4ta04867aopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c5gc02188jopenalex-snapshot
Evaluation of transition metal phosphides supported on ordered mesoporous materials as catalysts for phenol hydrodeoxygenation
inferredcites →https://doi.org/10.1039/c8cy01134fopenalex-snapshot
The surface and catalytic chemistry of the first row transition metal phosphides in deoxygenation
inferredcites →https://doi.org/10.1039/d0ra08541copenalex-snapshot
Continuous selective deoxygenation of palm oil for renewable diesel production over Ni catalysts supported on Al 2 O 3 and La 2 O 3 –Al 2 O 3
inferredcites →https://doi.org/10.1063/1.1329672openalex-snapshot
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
inferredcites →https://doi.org/10.1088/0953-8984/21/39/395502openalex-snapshot
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
inferredcites →https://doi.org/10.1088/1361-648x/aa8f79openalex-snapshot
Advanced capabilities for materials modelling with Q uantum ESPRESSO
inferredcites →https://doi.org/10.1088/1757-899x/334/1/012074openalex-snapshot
Acidity, oxophilicity and hydrogen sticking probability of supported metal catalysts for hydrodeoxygenation process
inferredcites →https://doi.org/10.1103/physrevb.41.7892openalex-snapshot
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.3389/fchem.2019.00444openalex-snapshot
Catalytically Active Sites on Ni5P4 for Efficient Hydrogen Evolution Reaction From Atomic Scale Calculation
inferredcites →https://doi.org/10.3390/nano12091435openalex-snapshot
Transition Metal Phosphides (TMP) as a Versatile Class of Catalysts for the Hydrodeoxygenation Reaction (HDO) of Oil-Derived Compounds

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Hydrogenation of phenol on the inert MoS 2 surface: a density functional theory perspective
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