Production of High Quality Syncrude from Lignocellulosic Biomass

Mathieu, Yannick; Sauvanaud, Laurent; Humphreys, L.; Rowlands, William N.; Maschmeyer, Thomas; Corma, Avelino

doi:10.1002/cctc.201601677

Cited by 17 publications

(9 citation statements)

References 21 publications

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“…Heterogeneous catalysis plays a key role in energy technology and in the chemical industry in general. 1 Catalysts are widely used to upgrade heavy fossil fuels, 2 enable the partial reduction of bioderived feedstocks, 3,4 and convert small molecules (CO, CO 2 , CH 4 , etc.) into larger and more valuable compounds.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Heterogeneous catalysis plays a key role in energy technology and in the chemical industry in general . Catalysts are widely used to upgrade heavy fossil fuels, enable the partial reduction of bioderived feedstocks, , and convert small molecules (CO, CO 2 , CH 4 , etc.) into larger and more valuable compounds. − Besides synthesis, heterogeneous catalysis is also used in pyrolysis and exhaust emissions management , and heterogeneous processes are also crucial to battery technology. , Typical catalysts used in these processes are metals, their alloys, or metal oxides, often in nanoparticle form.…”

Section: Introductionmentioning

confidence: 99%

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Pynta─An Automated Workflow for Calculation of Surface and Gas–Surface Kinetics

Johnson

Gierada

Hermes

et al. 2023

J. Chem. Inf. Model.

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Many important industrial processes rely on heterogeneous catalytic systems. However, given all possible catalysts and conditions of interest, it is impractical to optimize most systems experimentally. Automatically generated microkinetic models can be used to efficiently consider many catalysts and conditions. However, these microkinetic models require accurate estimation of many thermochemical and kinetic parameters. Manually calculating these parameters is tedious and error prone, involving many interconnected computations. We present Pynta, a workflow software for automating the calculation of surface and gas–surface reactions. Pynta takes the reactants, products, and atom maps for the reactions of interest, generates sets of initial guesses for all species and saddle points, runs all optimizations, frequency, and IRC calculations, and computes the associated thermochemistry and rate coefficients. It is able to consider all unique adsorption configurations for both adsorbates and saddle points, allowing it to handle high index surfaces and bidentate species. Pynta implements a new saddle point guess generation method called harmonically forced saddle point searching (HFSP). HFSP defines harmonic potentials based on the optimized adsorbate geometries and which bonds are breaking and forming that allow initial placements to be optimized using the GFN1-xTB semiempirical method to create reliable saddle point guesses. This method is reaction class agnostic and fast, allowing Pynta to consider all possible adsorbate site placements efficiently. We demonstrate Pynta on 11 diverse reactions involving monodenate, bidentate, and gas-phase species, many distinct reaction classes, and both a low and a high index facet of Cu. Our results suggest that it is very important to consider reactions between adsorbates adsorbed in all unique configurations for interadsorbate group transfers and reactions on high index surfaces.

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Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Pynta─An Automated Workflow for Calculation of Surface and Gas–Surface Kinetics

Johnson

Gierada

Hermes

et al. 2023

J. Chem. Inf. Model.

View full text Add to dashboard Cite

show abstract

“…Heterogeneous catalysis plays a key role in energy technology and in the chemical industry in general. 1 Catalysts are widely used to upgrade heavy fossil fuels, 2 enable the partial reduction of bio-derived feedstocks, 3,4 and convert small molecules (CO, CO 2 , CH 4 , etc.) into larger and more valuable compounds.…”

Section: Introductionmentioning

confidence: 99%

Pynta - An automated workflow for calculation of surface and gas-surface kinetics

Johnson

Gierada

Hermes

et al. 2023

Preprint

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Many important industrial processes rely on heterogeneous catalytic systems. However, given all possible catalysts and conditions of interest it is impractical to optimize most systems experimentally. Automatically generated microkinetic models can be used to efficiently consider many catalysts and conditions. However, these microkinetic models require accurate estimation of many thermochemical and kinetic parameters. Manually calculating these parameters is tedious and error prone involving many interconnected computations. We present Pynta, a workflow software for automating the calculation of surface and gas-surface reactions. Pynta takes the reactants, products and atom maps for the reactions of interest, generates sets of initial guesses for all species and saddle points, runs all optimizations, frequency, and IRC calculations and computes the associated thermochemistry and rate coefficients. It is able to consider all unique adsorption configurations for both adsorbates and saddle points allowing it to handle high index surfaces and bidentate species. Pynta implements a new saddle point guess generation method called harmonically forced saddle point searching (HFSP). HFSP defines harmonic potentials based on the optimized adsorbate geometries and which bonds are breaking and forming that allow initial placements to be optimized using the GFN1-xTB semiempirical method to create reliable saddle point guesses. This method is reaction class agnostic and fast, allowing Pynta to consider all possible adsorbate site placements efficiently. We demonstrate Pynta on 11 diverse reactions involving monodenate, bidentate and gas-phase species, many distinct reaction classes and both a low and a high index facet of Cu. Our results suggest that it is very important to consider reactions between adsorbates adsorbed in all unique configurations for inter-adsorbate group transfers and reactions on high index surfaces.

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“…For the production of C 6 + naphthenes from lignin, hydrodeoxygenation (HDO) has been reported as an efficient technology. [6] Considering the structure of lignin, rational design of catalysts with robust hydrogenation ability of benzene ring as well as deoxygenation ability is a vital scientific question.…”

Section: Introductionmentioning

confidence: 99%

Fabricating Bifunctional Co−Al₂O₃@USY Catalyst via In‐Situ Growth Method for Mild Hydrodeoxygenation of Lignin to Naphthenes

Cheng

Jia

et al. 2022

ChemCatChem

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To enhance the catalytic activity and stability of metal catalysts in the hydrodeoxygenation of lignin derivatives into naphthenes, a bifunctional Co−Al2O3@USY catalyst was fabricated by the reduction of CoAl layered double hydroxide in‐situ grown on the USY zeolite. In the hydrodeoxygenation of guaiacol, a 100.0 % conversion with cyclohexane yield up to 93.6 % was achieved at 180 °C, 3 MPa for 4 h, which should be the hitherto lowest reaction temperature that has been reported over Co‐based metal catalysts. This catalyst was also relatively stable with 5 runs and exhibited excellent catalytic performance in the hydrodeoxygenation of other lignin model compounds and even real lignin feedstock into naphthenes. The high‐efficiency of Co−Al2O3@USY was attributed to the synergistic effect between well‐dispersed small Co nanoparticles and abundant acidic sites on the USY surface, while the outstanding stability was attributed to the anchoring effect of Al2O3 matrix to Co nanoparticles which avoided the leaching of Co species and particle agglomeration. This work provides a potential strategy for the design of an efficient and stable catalyst for lignin utilization.

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Production of High Quality Syncrude from Lignocellulosic Biomass

Cited by 17 publications

References 21 publications

Pynta─An Automated Workflow for Calculation of Surface and Gas–Surface Kinetics

Pynta─An Automated Workflow for Calculation of Surface and Gas–Surface Kinetics

Pynta - An automated workflow for calculation of surface and gas-surface kinetics

Fabricating Bifunctional Co−Al₂O₃@USY Catalyst via In‐Situ Growth Method for Mild Hydrodeoxygenation of Lignin to Naphthenes

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Production of High Quality Syncrude from Lignocellulosic Biomass

Cited by 17 publications

References 21 publications

Pynta─An Automated Workflow for Calculation of Surface and Gas–Surface Kinetics

Pynta─An Automated Workflow for Calculation of Surface and Gas–Surface Kinetics

Pynta - An automated workflow for calculation of surface and gas-surface kinetics

Fabricating Bifunctional Co−Al2O3@USY Catalyst via In‐Situ Growth Method for Mild Hydrodeoxygenation of Lignin to Naphthenes

Contact Info

Product

Resources

About

Fabricating Bifunctional Co−Al₂O₃@USY Catalyst via In‐Situ Growth Method for Mild Hydrodeoxygenation of Lignin to Naphthenes