Reactivity of perovskites on oxidative coupling of methane

Teymouri, M.; Bagherzadeh, E.; Petit, C.; Rehspringer, Jean‐Luc; Libs, S.; Kiennemann, A.

doi:10.1007/bf00349675

Cited by 9 publications

(5 citation statements)

References 23 publications

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“…Thus, in order to estimate the range of the calculated E CO2 values for materials with good OCM performance, we analyzed materials from our training set with respect to their reported catalytic measurements. Although the reaction conditions from previous studies were not exactly the same as in our work (slightly higher and slightly lower temperatures, He carrier gas instead of N 2 , lower concentrations of methane and oxygen in gas mixtures, slightly different ratio CH 4 :O 2 = 2:1 instead of 1.73:1), we nevertheless found enhanced OCM performance with C 2 yields (Y C2 ) above 12% for several materials: BaTiO 3 ( E CO2 = −1.91 eV) with Y C2 = 14.0% at 1023 K CaTiO 3 ( E CO2 = −1.94 eV) with Y C2 = 13.3% at 1073 K BaZrO 3 ( E CO2 = −2.14 eV) with Y C2 = 13.2% at 1093 K CaZrO 3 ( E CO2 = −1.98 eV) with Y C2 = 12.4% at 973 K SrZrO 3 ( E CO2 = −2.19 eV) with Y C2 = 14.3% at 1013 K …”

Section: Resultscontrasting

confidence: 43%

Data-driven Design of Catalytic Materials in Methane Oxidation Based on a Site Isolation Concept

Mazheika,

Geske,

Müller

et al. 2024

ACS Catal.

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We present a general data-driven strategy for the search for catalytic materials, focusing particularly on materials useful for the conversion of natural gas (methane) to ethane and ethylene (OCM: oxidative coupling of methane reaction). OCM facilitates the transportation of natural gas and provides a way to synthesize higher-value chemicals. Our strategy is based on consistent experimental measurements and includes ab initio thermodynamics calculations and active screening. Based on our experiments, which showed a volcano-type dependence of the performance on the stability of formed carbonates attributed to the site isolation concept, we developed a method for efficient and inexpensive DFT calculations of the formation energies of carbonates with a prediction accuracy of 0.2 eV based on the Boltzmann distribution of surface terminations. This method was implemented into a high-throughput screening scheme, which includes both general requirements for catalyst candidates and an actively performed artificial intelligence part. Guided by theoretical predictions, we have performed experimental validation of some of the candidates obtained during the screening which showed successful reproduction of the initial volcano dependence. Predicted in this way, materials were found to show in general comparable performance to well-known standard OCM catalysts, or even higher yields specifically at temperatures between 700 and 800 °C.

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Section: Resultscontrasting

confidence: 43%

Data-driven Design of Catalytic Materials in Methane Oxidation Based on a Site Isolation Concept

Mazheika,

Geske,

Müller

et al. 2024

ACS Catal.

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“…Most stoichiometric perovskites were mainly tested in powder form in packed bed reactors. Table S3 adopted from refs − shows a summary of the reported results. However, nonstoichiometric perovskites are of greater interest in the context of this article, as they are more suitable materials for MIEC membranes for oxygen permeation.…”

Section: Oxidative Coupling Of Methane (Ocm) In Distributed Feed Modementioning

confidence: 99%

Divide to Conquer: On the Use of Distributed Feed Strategies in Oxidative Coupling of Methane

Alahmadi,

Bavykina,

Morlanes

et al. 2023

Ind. Eng. Chem. Res.

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The oxidative coupling of methane (OCM) represents a promising method for the direct conversion of methane into ethylene, the most highly sought-after olefin in the petrochemical market. Nevertheless, the adoption of the OCM in industrial applications has been hampered by inherent chemical and engineering challenges. As a result, research endeavors have been directed toward developing innovative strategies to enhance the performance of the OCM process. This review offers a comprehensive overview of the challenges faced by the OCM, which has led to research exploring the use of a distributed feed policy. In this approach, methane and oxygen (the reactants for the OCM) are introduced separately, either through multiple oxygen injection points in the case of packed-bed reactors or into two distinct compartments in the case of membrane reactors. Additionally, we present an overview of the various types of membranes utilized in this context. More particularly, we focus on the use of mixed-ionic-electronic-conducting (MIEC) membranes to address the challenges of OCM. Due to their unique ionic conductive properties, MIEC membranes help to increase the overall efficiency of the OCM process. For example, an MIEC membrane intensifies the process for both air separation and the OCM reaction being conducted in a single unit, consequently simplifying upstream processing. It also aids in conducting the OCM reaction in a much safer environment, where gas-phase reactions of methane and oxygen are eliminated. With oxygen being a limited reactant in the OCM, this configuration also helps achieve higher methane conversion by allowing the safe feeding of more oxygen. Additionally, higher selectivity can be achieved by suppressing gas-phase reactions. In this case, oxygen is directly available in the catalyst zone. Finally, this review investigates the chemical and mechanical stability of MIEC membranes for OCM applications, and we conclude with important remarks and outlooks.

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“…Thus, the surface oxygen vacancies and the oxygen active species (such as O − or O 2 − ) are easily formed, resulting in the improvement in the catalyst activity of OCM 37 . The studies on the A‐site elements mainly focus on rare earth (such as La, Pr, Nd, Sm, and Gd) 34,38–42 and alkaline earth elements (such as Ca, Sr, and Ba) 43–45 . Under the same reaction condition, Ba‐based catalysts have the highest C 2 yield among the alkaline earth‐based perovskite catalysts 44 .…”

Section: Introductionmentioning

confidence: 99%

“…The studies on the A‐site elements mainly focus on rare earth (such as La, Pr, Nd, Sm, and Gd) 34,38–42 and alkaline earth elements (such as Ca, Sr, and Ba) 43–45 . Under the same reaction condition, Ba‐based catalysts have the highest C 2 yield among the alkaline earth‐based perovskite catalysts 44 . Similarly, it is reported that composite catalysts containing BaO carrier or Ba‐based perovskite materials exhibit higher performance than those without containing Ba element 45 .…”

Section: Introductionmentioning

confidence: 99%

Perovskite catalysts for oxidative coupling of methane improved by Y‐doping

Wang

Cai

Cao

et al. 2022

Asia-Pacific J Chem Eng

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Oxidative coupling of methane (OCM) is an effective route for methane direct conversion to ethylene. Perovskite oxides (ABO 3 ) with variable properties are potential catalysts for OCM by adjusting the compositions. In this study, four perovskite catalysts, BaMO 3-δ and BaM 1-x Y x O 3-δ (M = Zr, Ce; x = 0.2), were prepared by the sol-gel method to explore their catalytic performance of OCM.All catalysts are active toward OCM and reach the highest catalytic performance at 800 C. The OCM performance of Ce-based catalysts is higher than that of Zr-based catalysts. The selectivity of C 2 compounds is significantly improved by Y-doping. At CH 4 /O 2 mol ratio of 8, a C 2 selectivity of 67% was achieved on BaCe 0.8 Y 0.2 O 3-δ . Compared with Zr-based catalysts, more amounts of active oxygen species, which are beneficial to OCM, were observed on BaCeO 3-δ and BaCe 0.8 Y 0.2 O 3-δ . Meanwhile, higher contents of moderate and strong basic sites, which are beneficial to OCM, were found on the Y-doped catalysts. This is attributed to the generation of oxygen vacancies caused by Ydoping in the B-site. Therefore, BaCe 0.8 Y 0.2 O 3-δ with more active oxygen species and stronger basicity exhibits the highest performance among the four catalysts.

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Reactivity of perovskites on oxidative coupling of methane

Cited by 9 publications

References 23 publications

Data-driven Design of Catalytic Materials in Methane Oxidation Based on a Site Isolation Concept

Data-driven Design of Catalytic Materials in Methane Oxidation Based on a Site Isolation Concept

Divide to Conquer: On the Use of Distributed Feed Strategies in Oxidative Coupling of Methane

Perovskite catalysts for oxidative coupling of methane improved by Y‐doping

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