Correlating electronegativity in bimetallic oxygen carriers for chemical looping combustion

Hashimi, Husain Al; Chaala, Omar

doi:10.1016/j.tsep.2021.101170

Cited by 1 publication

(5 citation statements)

References 23 publications

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“…In particular, such materials have not been as extensively studied as those based on Mn, Cu, or Fe, and, to the best of our knowledge, never for CLOU. At the same time, Cr 2 O 3 is a well-known catalyst and has been shown to be one of the dominant phases in bimetallic Cr–Fe and Cu–Cr OCs . Our results should, therefore, be regarded as an indication that further investigations of chromium oxides would be worthwhile.…”

Section: Resultssupporting

confidence: 53%

“…At the same time, Cr 2 O 3 is a well-known catalyst 61 and has been shown to be one of the dominant phases in bimetallic Cr−Fe and Cu−Cr OCs. 59 Our results should, therefore, be regarded as an indication that…”

Section: ■ Results and Discussionmentioning

confidence: 69%

“…78−80 Interestingly, the former has been found to act as an OC 81 while the latter possesses catalytic abilities. 80 Though Mg is found in several known OCs, 34,59 it only occurs in a single transition (17th) among the top 20,…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…Though Mg is found in several known OCs, , it only occurs in a single transition (17th) among the top 20, 14 3 MgMnSiO 4 + normalO 2 ⇌ 5 3 SiO 2 + 7 3 Mg 2 SiO 4 + 2 3 Mn 7 SiO 12 Nevertheless, the reactant MgMnSiO 4 seems to have a relatively high stability since it can be synthesized via a solid state reaction at 1250 °C . Mg 2 SiO 4 , on the other hand, can act as a catalyst, but should not be expected to function as an OC in itself, unlike the second product Mn 7 SiO 12 .…”

Section: Resultsmentioning

confidence: 99%

“…As Cr 2 O 3 occurs in as many as 7 (5) of the top 20 (10) transitions, it can be inferred to possess significant CLOU capabilities. Even though there are examples of chromium OCs, ,− this conclusion is still unexpected. In particular, such materials have not been as extensively studied as those based on Mn, Cu, or Fe, and, to the best of our knowledge, never for CLOU.…”

Section: Resultsmentioning

confidence: 99%

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Discovery of Oxygen Carriers by Mining a First-Principle Database

et al. 2023

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Chemical looping is an innovative technique that relies, to a large extent, on the possibility of finding new oxygen carriers. Until now, these materials have primarily been identified via experimental techniques and therefrom derived insights. However, this is both costly and time-consuming. To speed-up this process, we have applied a computational screening approach based on energetic data retrieved from the Open Quantum Materials Database. In particular, we have considered combinations of all mono-, bi-, and trimetallic alloys and mixed oxides with up to three distinctive phases. Here, we specifically focus on a technique referred to as chemical looping oxygen uncoupling, which is especially suitable for solid fuels, e.g., combustion of biomass for negative CO 2 emissions. The formation energies obtained for the materials of interest were used to identify phase transitions that are likely to occur under conditions relevant for chemical looping oxygen uncoupling. Given these criteria, the initial list of 300000 materials is reduced by a factor of 20, and after filtering out rare, radioactive, toxic, or harmful elements only 1000 remain. When considering the abundance of elements in the ranking criteria, most of the highest ranking phases include Cu, Mn, and Fe. This adds credibility to the procedure, as many viable oxygen carriers for chemical looping oxygen uncoupling that have been studied experimentally contain these elements. While Cr-based materials have not been widely explored for this application, our study suggests that this might be worthwhile since these occur more frequently than Fe. Other elements that would be interesting as additional components include Ba, K, Na, Al, and Si.

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Section: Resultssupporting

confidence: 53%

Section: ■ Results and Discussionmentioning

confidence: 69%