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Lookup NU author(s): Dr Evangelos PapaioannouORCiD
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© 2026 Acta Materialia Inc.Heat and ionic transport within the catalyst are critical features for highly endothermic or exothermic reactions, however, being poorly understood in terms of the impact on surface temperature and reaction kinetics. In this work, we combine experimental characterization with atomic-scale simulations to elucidate heat-transfer behavior and ionic diffusion in oxide catalysts. Zn-doped La₂Ce₂O₇ with a defect-fluorite structure, synthesized via coprecipitation, is employed as a model system. Microstructure, local ionic environments, and elemental distribution were analyzed using X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy, and energy-dispersive X-ray spectroscopy. Thermal conductivity was studied through both molecular dynamics simulations and experimental measurements. The Zn-doping-dependent correlation between heat transport and ionic mobility is established, and we further elucidate heat transfer across the metal-oxide interface. These insights clarify the role of ionic doping in interfacial heat transport and provide guidance for tailoring catalyst thermodynamics to enhance catalytic activity.
Author(s): Qu L, Wang J, Papaioannou EI, Li S, Liu H, Zhao H, Qin G
Publication type: Article
Publication status: Published
Journal: Acta Materialia
Year: 2026
Volume: 309
Print publication date: 01/05/2026
Online publication date: 09/03/2026
Acceptance date: 07/03/2026
ISSN (print): 1359-6454
ISSN (electronic): 1873-2453
Publisher: Acta Materialia Inc
URL: https://doi.org/10.1016/j.actamat.2026.122096
DOI: 10.1016/j.actamat.2026.122096
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