A theoretical view of 1,3-butadiene selective hydrogenation toward cis-2-butene on PdNi layered catalyst

Gómez, Giancarlo Romano; Belelli, Patricia Gabriela; Cabeza, Gabriela F.; Castellani, Norberto J.

doi:10.1016/j.apsusc.2015.06.127

Cited by 13 publications

(7 citation statements)

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“…The marked improvement observed for the bimetallic Ni 1 Pd 1 /ZnO catalyst compared to its monometallic counterparts is attributed to the catalyst composition, the modification of the electronic and structural properties of Pd, and the enhanced bimetallic–support interaction (Ni−Pd bimetallic bonding) with the support as observed by using XPS (Figure ). The enhancement in both catalytic performance and selectivity to butene in the hydrogenation of 1,3‐butadiene on bimetallic catalysts over monometallic Pd has been proven by experimental results and DFT calculations . The present work thus confirms this trend by using a biosynthesized Ni‐Pd bimetallic catalyst on a less conventional biosynthesized ZnO as the support.…”

Section: Resultssupporting

confidence: 81%

Plant‐Mediated Synthesis of Zinc Oxide Supported Nickel‐Palladium Alloy Catalyst for the Selective Hydrogenation of 1,3‐Butadiene

et al. 2017

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Section: Resultssupporting

confidence: 81%

Plant‐Mediated Synthesis of Zinc Oxide Supported Nickel‐Palladium Alloy Catalyst for the Selective Hydrogenation of 1,3‐Butadiene

et al. 2017

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“…Moreover, studies have determined that owing to the mutually exclusive interaction, the coadsorption mode is expected to increase the total energy of the initial state during the hydrogenation process, contributing to a lower activation energy than that for the adsorbate and the hydrogen atom located at an infinite distance. [ 44–46 ] The studies reflect that the hydrogen atom in the coadsorption mode is both thermodynamically and kinetically favored for hydrogenation. Hu et al.…”

Section: Resultsmentioning

confidence: 94%

Selective Hydrogenation of Crotonaldehyde on SiO₂‐Supported Pt Clusters: A DFT Study

Song

et al. 2022

Advcd Theory and Sims

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The selective hydrogenation of crotonaldehyde has gained considerable attention owing to its industrial applications for producing fine chemicals. Understanding the hydrogenation mechanism from density functional theory (DFT) calculations can provide insights for designing catalysts with high selectivities toward the target products. Among contemporary theoretical investigations of the hydrogenation, the calculated selectivities are not in agreement with the experimental results. Herein, a SiO 2 -supported Pt nanocluster is developed, and it is used to investigate the selective hydrogenation of crotonaldehyde. The nanocluster model is used to obtain free energy barriers from DFT calculations, and these are used to build a microkinetic model. The theoretical selectivity values for the products are in agreement with the experimental results. According to the density of state analysis, this is directly attributed to the more accurate d-band width from the Pt cluster. The contribution of each step to the final product is identified and can be used to intensify the process of generating the target product.

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“…High demand for the pure product (1-butene) makes it necessary to produce desirable catalyst. This makes tuning selectivity not only to butene species but altering the ratio of 1-butene/ cis -2-butene and trans -2-butene/ cis -2-butene of significant importance …”

Section: Introductionmentioning

confidence: 99%

Influence of Preparation Methods on the Catalytic Activity of Pd–Cu/Mn₂O₃ Catalyst in the Hydrogenation of 1,3-Butadiene

et al. 2019

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Mn2O3-supported Pd–Cu catalysts synthesized by two biogenic methods, sol-immobilization (SI) and adsorption–reduction, are compared to catalysts prepared via three conventional methods, impregnation (IP), deposition–precipitation with urea (DPU), and deposition of colloids stabilized with poly(vinylpyrrolidone) (DCPVP). The as-synthesized supported alloy catalysts of sizes between 2 and 8 nm were employed in the gas-phase selective hydrogenation of 1,3-butadiene. Their alloy nature was proved from characterizations including diffuse reflectance infrared Fourier transform spectroscopy and CO adsorption tests, temperature-programmed reduction, X-ray photoelectron spectroscopy, and X-ray diffraction. It was observed that the synthesis method greatly affects the final surface constituent of catalyst Pd/Cu ratio and partial particle reconstruction occurs under CO exposure. The optimum catalyst constituent of Pd–Cu0.06–Mn2O3 was selected since it provided excellent conversion with poor selectivity to unwanted butane. Selectivity of all of the catalysts directly correlated with increasing Cu content and Pd-to-butadiene conversion. The bioreduction-supported catalysts using SI with a Pd/Cu atomic ratio of 0.9:1.4 showed excellent balances between butadiene conversion of 99.1% and selectivity to total butene above 92%, which we attribute to repulsion to H and its neighboring adsorbed inherent C and N atoms with adjacent Pd atoms and alloy synergy. The IPC catalyst showed the worst performance but was highly selective to butenes. And the DCPVP and DPU catalysts with 100% conversion produced worse 1-butene selectivity.

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A theoretical view of 1,3-butadiene selective hydrogenation toward cis-2-butene on PdNi layered catalyst

Cited by 13 publications

References 52 publications

Plant‐Mediated Synthesis of Zinc Oxide Supported Nickel‐Palladium Alloy Catalyst for the Selective Hydrogenation of 1,3‐Butadiene

Plant‐Mediated Synthesis of Zinc Oxide Supported Nickel‐Palladium Alloy Catalyst for the Selective Hydrogenation of 1,3‐Butadiene

Selective Hydrogenation of Crotonaldehyde on SiO₂‐Supported Pt Clusters: A DFT Study

Influence of Preparation Methods on the Catalytic Activity of Pd–Cu/Mn₂O₃ Catalyst in the Hydrogenation of 1,3-Butadiene

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A theoretical view of 1,3-butadiene selective hydrogenation toward cis-2-butene on PdNi layered catalyst

Cited by 13 publications

References 52 publications

Plant‐Mediated Synthesis of Zinc Oxide Supported Nickel‐Palladium Alloy Catalyst for the Selective Hydrogenation of 1,3‐Butadiene

Plant‐Mediated Synthesis of Zinc Oxide Supported Nickel‐Palladium Alloy Catalyst for the Selective Hydrogenation of 1,3‐Butadiene

Selective Hydrogenation of Crotonaldehyde on SiO2‐Supported Pt Clusters: A DFT Study

Influence of Preparation Methods on the Catalytic Activity of Pd–Cu/Mn2O3 Catalyst in the Hydrogenation of 1,3-Butadiene

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Selective Hydrogenation of Crotonaldehyde on SiO₂‐Supported Pt Clusters: A DFT Study

Influence of Preparation Methods on the Catalytic Activity of Pd–Cu/Mn₂O₃ Catalyst in the Hydrogenation of 1,3-Butadiene