journal article·2024-12

Microscopic insights into the reaction mechanism of Fe-based oxygen carrier with CH4 in chemical-looping combustion

Meirong Dong, Junchang Xiong, Hongchuan Liu, Zehua Huang, Huaming Hou, Youcai Liang, Jidong Lu

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OpenAlex topics: Chemical Looping and Thermochemical Processes · Nuclear Materials and Properties · Thermal and Kinetic Analysis

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References (50)

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1. J. Adánez, A. Abad, Chemical-looping combustion: status and research needs, Proceedings of the Combustion Institute, 37 (2019) 4303-4317.10.1016/j.proci.2018.09.002 ↗
2. A review of chemical looping combustion technology: fundamentals, and development of natural, industrial waste, and synthetic oxygen carriers10.1016/j.fuel.2023.127626 ↗
3. Non-chemically valorizing the retired cathode of ternary lithium-ion battery to high-performance oxygen carrier for chemical looping combustion10.1016/j.jclepro.2024.141301 ↗
4. Chemical looping combustion of coal in china: comprehensive progress, remaining challenges, and potential opportunities10.1021/acs.energyfuels.0c00989 ↗
5. Recent progress in the development of synthetic oxygen carriers for chemical looping combustion applications10.1016/j.cattod.2022.05.046 ↗
6. Thermodynamic simulation and experimental investigation of manganese oxide (MnOx) for integrated CO2 capture and conversion via chemical looping route10.1016/j.fuel.2023.127997 ↗
7. Surface enrichment of lanthanum on Co3O4 for stable chemical looping combustion10.1016/j.jcou.2023.102532 ↗
8. Unraveling the atomic interdiffusion mechanism of NiFe2O4 oxygen carriers during chemical looping CO2 conversion10.1002/cey2.493 ↗
9. Iron-based oxygen carriers in chemical looping conversions: a review10.1016/j.crcon.2018.11.004 ↗
10. Hydrogen production from vegetable oil via a chemical looping process with hematite oxygen carriers10.1016/j.jclepro.2018.07.263 ↗
11. Reaction characteristics and lattice oxygen transformation mechanism of semi-coke chemical looping gasification with Fe2O3/CaSO4–Al2O3 oxygen carrier10.1016/j.jclepro.2022.133291 ↗
12. Comprehensive study of Fe2O3/Al2O3 reduction with ultralow concentration methane under conditions pertinent to chemical looping combustion10.1021/acs.energyfuels.5b00080 ↗
13. α- Fe2O3 nanoparticles as oxygen carriers for chemical looping combustion: an integrated materials characterization approach to understanding oxygen carrier performance, reduction mechanism, and particle size effects10.1021/acs.energyfuels.8b01539 ↗
14. Kinetics of the reduction of hematite (Fe2O3) by methane (CH4) during chemical looping combustion: A global mechanism10.1016/j.cej.2013.07.091 ↗
15. L. Wang, Ling Nan Wu, Chang Qing Dong, Jun Jiao Zhang, Wu Qin, Theoretical Study on Reactivity of Fe-Based Oxygen Carrier with CH4 during Chemical Looping Combustion, Applied Mechanics and Materials, 345 (2013) 298–301.10.4028/www.scientific.net/AMM.345.298 ↗
16. Density functional theory study on the reaction between hematite and methane during chemical looping process10.1016/j.apenergy.2015.08.118 ↗
17. Reactivity of the Fe2O3(0001) surface for methane oxidation: a GGA + U study10.1021/acs.jpcc.6b00374 ↗
18. Microkinetic modeling: a tool for rational catalyst design10.1021/acs.chemrev.0c00394 ↗
19. Chemical looping preferential oxidation of CO over ceria-supported γ- Fe2O310.1016/j.cej.2023.146482 ↗
20. A first-principles microkinetic rate equation theory for heterogeneous reactions: application to reduction of Fe2O3 in chemical looping10.1021/acs.iecr.1c03214 ↗
21. Methane dry (CO2) reforming to syngas (H2/CO) in catalytic process: from experimental study and DFT calculations10.1016/j.ijhydene.2020.08.067 ↗
22. Reaction mechanism and microkinetics of CO catalytic combustion over Ni-doped LaCoO3 perovskite10.1016/j.proci.2022.06.023 ↗
23. B.C. Dharmalingam, A. Koushik V, M. Mureddu, L. Atzori, S. Lai, A. Pettinau, N.S. Kaisare, P. Aghalayam, J.J. Varghese, Unravelling the role of metal-metal oxide interfaces of Cu/ZnO/ZrO2/Al2O3 catalyst for methanol synthesis from CO2: Insights from experiments and DFT-based microkinetic modeling, Appl. Catal. B: Environ. 332 (2023) 122743.10.1016/j.apcatb.2023.122743 ↗
24. Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach10.1016/j.cpc.2004.12.014 ↗
25. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
26. N. Naveas, R. Pulido, C. Marini, J. Hernández-Montelongo, M.M. Silván, First-principles calculations of hematite (α-Fe2O3) by self-consistent DFT+U+V, iScience 26 (2023) 106033.10.1016/j.isci.2023.106033 ↗
27. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases10.1063/1.2770708 ↗
28. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu10.1063/1.3382344 ↗
29. A climbing image nudged elastic band method for finding saddle points and minimum energy paths10.1063/1.1329672 ↗
30. A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives10.1063/1.480097 ↗
31. VESTA: a three-dimensional visualization system for electronic and structural analysis10.1107/S0021889808012016 ↗
32. Geometric structure of the α-Fe2O3(001) surface: a LEED and XPS study10.1016/0039-6028(83)90185-1 ↗
33. The hematite (α-Fe2O3) (001) surface: evidence for domains of distinct chemistry10.1103/PhysRevLett.81.1038 ↗
34. CATKINAS: A large-scale catalytic microkinetic analysis software for mechanism auto-analysis and catalyst screening10.1002/jcc.26464 ↗
35. The use of iron oxide as oxygen carrier in a chemical-looping reactor10.1016/j.fuel.2006.09.021 ↗
36. Enhanced methane conversion in chemical looping partial oxidation systems using a copper doping modification10.1016/j.apcatb.2018.04.072 ↗
37. Methane decomposition kinetics over Fe2O3 catalyst in micro fluidized bed reaction analyzer10.1021/acs.iecr.8b00662 ↗
38. CO conversion over LaFeO3 perovskite during chemical looping processes: influences of Ca-doping and oxygen species10.1016/j.apcatb.2022.121598 ↗
39. Study on the synergistic effect and oxygen vacancy of CeO2/Fe2O3 oxygen carrier for improving reactivity in carbon monoxide chemical looping combustion10.1016/j.fuel.2023.129832 ↗
40. In situ identification of reaction intermediates and mechanistic understandings of methane oxidation over hematite: a combined experimental and theoretical study10.1021/jacs.0c07179 ↗
41. Dopant-enhanced harmonization of α-Fe2O3 oxygen migration and surface catalytic reactions during chemical looping reforming of methane
42. Multiwfn: a multifunctional wavefunction analyzer10.1002/jcc.22885 ↗
43. Studies on the reduction of iron oxide with hydrogen10.1016/0360-3199(82)90163-X ↗
44. Predictive screening and validation on chemical looping oxygen carrier activation by tuning electronic structures via transition metal dopants10.1016/j.cej.2020.126729 ↗
45. Reduction kinetics of Fe2O3/Al2O3 by ultralow concentration methane under conditions pertinent to chemical looping combustion10.1021/ef5024252 ↗
46. Thermo-catalytic methane decomposition over unsupported Fe–Al and Co–Al catalysts for hydrogen and carbon nanostructures production10.1016/j.ijhydene.2024.03.306 ↗
47. On the ensemble requirement of fully selective chemical looping methane partial oxidation over La-Fe-based perovskites10.1016/j.apcatb.2021.120788 ↗
48. B. Narindri Rara Winayu, B.-H. Li, H. Chu, Fe2O3/TiO2 oxygen carrier for chemical looping combustion of CO, H2, and CH4 in a fluidized bed reactor, Mater. Today Commun. 32 (2022) 104026.10.1016/j.mtcomm.2022.104026 ↗
49. Multiscale gas-solid reaction dynamics of hematite oxygen carrier in chemical looping combustion from fluidized bed thermogravimetric analysis10.1021/acs.energyfuels.4c00853 ↗
50. CH4 and CH2O oxidation in lean gas engine exhaust using Fe2O3 catalysts10.1007/s11244-022-01730-2 ↗