Intrinsic reactivity of Ni, Pd and Pt surfaces in dry reforming and competitive reactions: Insights from first principles calculations and microkinetic modeling simulations

Foppa, Lucas; Silaghi, Marius‐Christian; Larmier, Kim; Comas‐Vives, Aleix

doi:10.1016/j.jcat.2016.02.030

Cited by 162 publications

(128 citation statements)

References 59 publications

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“…DRM has an advantage over steam reforming of methane in terms of the optimum H 2 /CO ratio, suitable for the production of liquid fuels. Catalytic DRM was performed using various supported metal catalysts (Ru, Rh, Pd, and Pt) and transition (Ni, Co, and Fe) metals, and among them, Ni‐based catalysts showed good activity and economic viability . Despite the advantages, the severe coke formation deactivates the catalyst and hence results in a poor energy yield.…”

Section: Introductionmentioning

confidence: 99%

Dry Reforming of Methane in DBD Plasma over Ni‐Based Catalysts: Influence of Process Conditions and Support on Performance and Durability

et al. 2019

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The conversion of greenhouse gases, H2 and CO selectivity, H2/CO ratio, and carbon formation in the dry reforming reaction over Ni‐supported ZSM‐5, Al2O3, and TiO2 are tested under thermal, plasma, and plasma–thermal conditions. It is observed that the dielectric nature, specific surface area, and acid‐base properties of the support influence the performance during the DRM reaction. Typical results indicate that the best activity and syngas yield are achieved with 15Ni/Al2O3 under plasma conditions, possibly due to the high dielectric constant and surface area of Al2O3 and nanosize of Ni. In the thermal condition, the highest conversion of 73% and 68% for CH4 and CO2, respectively, is achieved over 15Ni/ZSM‐5 at 500 °C. Plasma‐assisted thermal conditions provide the highest conversion due to the activation of reactants and their partial conversion in the plasma zone before entering into the catalytic zone. The plasma‐assisted thermocatalytic conversions of CH4 and CO2 reach the best values of 76% and 71%, respectively, on 15Ni/ZSM‐5. Under the same conditions, 68% and 65% conversion of CH4 and CO2, respectively, is achieved with 15Ni/Al2O3 where the selectivity for H2 and CO is 45% and 58%, respectively.

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Section: Introductionmentioning

confidence: 99%

Dry Reforming of Methane in DBD Plasma over Ni‐Based Catalysts: Influence of Process Conditions and Support on Performance and Durability

et al. 2019

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“…The doping of Fe in LN displays maximum adsorption energy between acetic acid and steam. The results showed that the LNFe has high reactivity in steam reforming of acetic acid because of many active metals on the surface . The active order, LNFe > LNCo > LN > LNMn > LNCu, was illustrated in view of adsorption energy.…”

Section: Resultsmentioning

confidence: 98%

Hydrogen‐rich syngas production from chemical looping steam reforming of bio‐oil model compound: Effect of bimetal on LaNi _0.8 M _0.2 O ₃ (M = Fe, Co, Cu, and Mn)

2019

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Summary Chemical looping steam reforming (CLSR) of acetic acid as bio‐oil model compound is a suitable way to produce hydrogen‐rich syngas. The LaNiO3 and LaNi0.8M0.2O3 (M = Fe, Co, Mn, and Cu) perovskites were prepared via the sol‐gel method. The perovskites were characterized by X‐ray diffraction (XRD), thermogravimetry (TG), and test activity of hydrogen‐rich syngas in a fixed bed. XRD and TG results showed that the coke generation on LaNi0.8Fe0.2O3 needs a lower decomposition temperature, and a stable structure was appeared after reaction. The activity order of hydrogen‐rich syngas on five types of perovskite is LaNi0.8Fe0.2O3 > LaNi0.8Co0.2O3 > LaNiO3 > LaNi0.8Mn0.2O3 > LaNi0.8Cu0.2O3 at 650°C, mole ratio of steam/carbon (2:1), and sample mixture flow (GHSV = 34 736 g of feed/(g catalyst h)). The CLSR of acetic acid with LaNi0.8Fe0.2O3 at GHSV = 43 992 g of feed/(g catalyst h) showed good stability. Correlated to experimental results, the adsorption energy of steam and acetic acid on five types of perovskite were calculated using density functional theory (DFT). The adsorption energy of steam (−0.61 eV) and acetic acid (−0.93 eV) of LaNi0.8Fe0.2O3 is maximum. This value of DFT calculation is well explained in the experimental results.

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“…über elektronische Modulierung der Kohlenstoffbindungsstärke, [34] weiter zu untersuchen. über elektronische Modulierung der Kohlenstoffbindungsstärke, [34] weiter zu untersuchen.…”

Section: Angewandte Chemieunclassified

“…Wasd ie Rolle des (Bi-)Metalls anbelangt, ist die gesteuerte Verbesserung der Reaktivitätv on adsorbiertem Kohlenstoff,z .B. über elektronische Modulierung der Kohlenstoffbindungsstärke, [34] weiter zu untersuchen. Dies erfolgt idealerweise konzertiert mit einer Herabsetzung der Aktivierungsbarrieren fürK ohlenstoffdiffusion und Lçsung von graphitischem Kohlenstoff,u md ie Quantitätv on reaktiven Kohlenstoffatomen an der GF zu erhçhen.…”

Section: Zuschriftenunclassified

Zirconium‐assistierte Aktivierung von Palladium zur Steigerung der Produktion von Synthesegas in der Trockenreformierung von Methan

et al. 2018

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Kohlenstoff-gesättigte Pd 0 -Nanopartikel mit ausgedehnter Phasengrenzez uZ rO 2 bilden sich unter CH 4 -Trockenreformierbedingungen aus einem intermetallischen Pd 0 Zr 0 -Präkatalysator.D er resultierende,h ochaktive Katalysatorzustand arbeitet bifunktionell:C O 2 wird an oxidischen Phasengrenzplätzen effizient aktiviert, und Pd x Cgewährleistet die rasche Versorgung der Phasengrenzem it reaktiven C-Atomen.

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Intrinsic reactivity of Ni, Pd and Pt surfaces in dry reforming and competitive reactions: Insights from first principles calculations and microkinetic modeling simulations

Cited by 162 publications

References 59 publications

Dry Reforming of Methane in DBD Plasma over Ni‐Based Catalysts: Influence of Process Conditions and Support on Performance and Durability

Dry Reforming of Methane in DBD Plasma over Ni‐Based Catalysts: Influence of Process Conditions and Support on Performance and Durability

Hydrogen‐rich syngas production from chemical looping steam reforming of bio‐oil model compound: Effect of bimetal on LaNi _0.8 M _0.2 O ₃ (M = Fe, Co, Cu, and Mn)

Zirconium‐assistierte Aktivierung von Palladium zur Steigerung der Produktion von Synthesegas in der Trockenreformierung von Methan

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Intrinsic reactivity of Ni, Pd and Pt surfaces in dry reforming and competitive reactions: Insights from first principles calculations and microkinetic modeling simulations

Cited by 162 publications

References 59 publications

Dry Reforming of Methane in DBD Plasma over Ni‐Based Catalysts: Influence of Process Conditions and Support on Performance and Durability

Dry Reforming of Methane in DBD Plasma over Ni‐Based Catalysts: Influence of Process Conditions and Support on Performance and Durability

Hydrogen‐rich syngas production from chemical looping steam reforming of bio‐oil model compound: Effect of bimetal on LaNi 0.8 M 0.2 O 3 (M = Fe, Co, Cu, and Mn)

Zirconium‐assistierte Aktivierung von Palladium zur Steigerung der Produktion von Synthesegas in der Trockenreformierung von Methan

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Hydrogen‐rich syngas production from chemical looping steam reforming of bio‐oil model compound: Effect of bimetal on LaNi _0.8 M _0.2 O ₃ (M = Fe, Co, Cu, and Mn)