High-throughput oxygen chemical potential engineering of perovskite oxides for chemical looping applications

Wang, Xijun; Gao, Yunfei; Krzystowczyk, Emily; Iftikhar, Sherafghan; Dou, Henri; Cai, Runxia; Wang, Haiying; Ruan, Chongyan; Ye, Sheng; Li, Fanxing

doi:10.1039/d1ee02889h

Cited by 58 publications

(37 citation statements)

References 118 publications

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“…The methodology together with the computational details will be published in a separate article. With respect to utilization of first-principles calculations for iron-based oxygen carriers, there have been some previous studies, although the approach of calculating energetics and heat capacities for inclusion in general multicomponent calculations has not been done previously to our knowledge. The focus has been on a few key compounds within the K–Fe–Ti–O phase space, namely, K 0.4 Fe 0.4 Ti 0.6 O 2 , K 0.85 Fe 0.85 Ti 0.15 O 2 , KTi 8 O 16 , and KTi 8 O 16.5 , as well as FeTiO 3 , which was included as a reference.…”

Section: Methodsmentioning

confidence: 99%

Thermodynamic Analysis on the Fate of Ash Elements in Chemical Looping Combustion of Solid Fuels─Iron-Based Oxygen Carriers

et al. 2022

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Chemical looping combustion (CLC) enables efficient combustion of hydrocarbon fuels while also producing a gas stream with high CO 2 concentrations, suitable for carbon capture and storage (CCS). CLC of biomass in combination with CCS results in efficient removal of carbon dioxide from the atmosphere, i.e., negative emissions. However, biomass and wastederived fuels can contain significant fractions of aggressive ash precursors, which can affect the operability and functionality of oxygen carriers. In this paper, the fate of common ash elements will be investigated thermodynamically in a system utilizing iron-based oxygen carriers: ilmenite and iron oxide. Multiphase, multicomponent equilibrium calculations were performed using databases from FACT and a user-defined database, with a specific focus on alkali (K and Na) and heavy metals (Cu, Zn, and Pb). A detailed and comprehensive comparison with available literature data from experimental investigations was performed, and compounds not available in the databases were identified. Due to a lack of thermodynamic data in the literature, thermodynamic properties for four compounds, K 0.85 Fe 0.85 Ti 0.15 O 2 , K 0.4 Fe 0.4 Ti 0.6 O 2 , KTi 8 O 16 , and KTi 8 O 16.5 , were obtained from first-principles calculations. The fate of ash elements is studied for CLC of three biomass and waste-derived solid fuels under relevant CLC conditions: 950 °C in the fuel reactor and 1050 °C in the air reactor. Results show that the choice of the oxygen carriers largely influences the behavior of the ash elements. Compared to CLC with iron oxide, ilmenite is more beneficial with respect to hightemperature corrosion since less potassium is released into the gas phase since the titanium content in ilmenite immobilizes both potassium and calcium. For both oxygen carriers, the most corrosive compounds are expected to leave with the gas in the fuel reactor, keeping the air reactor free from chlorides. It was found that the compound KTi 8 O 16 is stable in reducing conditions and low potassium concentrations. This is in conformity with previous experimental data, where this phase has been identified in the interior of ilmenite particles used in oxygen carrier aided combustion of wood chips.

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Section: Methodsmentioning

confidence: 99%

Thermodynamic Analysis on the Fate of Ash Elements in Chemical Looping Combustion of Solid Fuels─Iron-Based Oxygen Carriers

et al. 2022

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“…As for the optimisation of metal oxides, the use of computational screening of materials could facilitate the search for the ideal metal oxides combination for the proposed technology. 20,21,[97][98][99] A demonstration of this process on a pilot scale at optimum conditions would help bring it closer to practical implementation and provide data for further determining its technical and economic viability for large scale efficient utilisation of CO 2 .…”

Section: Experimental Proof Of Conceptmentioning

confidence: 99%

Upcycling the carbon emissions from the steel industry into chemicals using three metal oxide loops

et al. 2022

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“…Since the prediction method is only sensitive to parameters such as temperature, and the material category has little influence on it, this method can be widely applied to chemical looping processes and has similar accuracy on various materials under equilibrium or near equilibrium situation. Li et al [154] recently reported the oxygen chemical potentials for over 2000 perovskite oxides were simulated as a function of their oxygen vacancy concentrations and more than 100 materials were predicted to be applicable. Among the potential candidates, intriguingly, "nonobvious".…”

Section: Primary Materials Selectionmentioning

confidence: 99%

Chemical looping reforming: process fundamentals and oxygen carriers

et al. 2022

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Chemical looping reforming (CLR) provides a viable process intensification approach for clean and efficient syngas production from carbonaceous fuel with inherent gas–gas separation. The rational design of metal oxide-based oxygen carriers and the scale-up of associated CLR reactor systems play important roles in CLR process development. This review first introduces the concept and advantages of CLR as well as its historical development. The process fundamentals, including basic schemes, reaction stoichiometry, thermodynamics, kinetics and reactor system design, are reviewed. The integral approach for CLR process development is illustrated, showing that the design and compatibility of oxygen carriers and reactor systems are critical for CLR performance. The reaction principle during the reduction of oxygen carriers is discussed, followed by strategies for improving the redox reactivity and stability. We further review and discuss the latest exciting advances on this subject with the purpose of illustrating factors that govern fundamental mechanisms in the redox reaction chemistry of oxygen carriers and their design principles for sustained chemical looping reactor applications. It is expected that these new advances will inspire more effective oxygen carriers and efficient reactor systems for the development and deployment of various CLR processes.

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High-throughput oxygen chemical potential engineering of perovskite oxides for chemical looping applications

Abstract: Chemical looping (CL) represents a versatile, emerging strategy for sustainable chemical and energy conversion. Designing metal oxide oxygen carriers with suitable redox properties remains one of the most critical challenges...

Cited by 58 publications

References 118 publications

Thermodynamic Analysis on the Fate of Ash Elements in Chemical Looping Combustion of Solid Fuels─Iron-Based Oxygen Carriers

Thermodynamic Analysis on the Fate of Ash Elements in Chemical Looping Combustion of Solid Fuels─Iron-Based Oxygen Carriers

Upcycling the carbon emissions from the steel industry into chemicals using three metal oxide loops

Chemical looping reforming: process fundamentals and oxygen carriers

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