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4f Band Modulation by Spin-Orbit Coupling in Low-Dimensional Rare Earth Catalysts
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DOI：10.1039/D6NR00211K.png)
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Abstract
En 中文
We report a first-principles study of Eu nano-sheets of varying thickness supported on a rutile TiO2 surface; focusing on the influence of spin-orbit coupling (SOC) and sheet thickness on the Eu 4f electronic structure and its catalytic implications. Using both collinear and non-collinear density functional theory with on-site Coulomb corrections (DFT+U) and van der Waals dispersion; we construct and relax interface models comprising single atoms; monolayers; bilayers; and quadruple layers of Eu. Layer-resolved density of states (DOS) analysis reveal that SOC lifts the degeneracy of the Eu 4f states; broadening their spectrum and shifting their principal peaks (C) toward the Fermi-level. A clear correlation emerges between the distance of Eu atoms from the interfacial oxygen and the localisation as well as position of the 4f states: atoms farther from the interface exhibit sharper; more deeply bound 4f peaks; an effect that intensifies with increasing sheet thickness. Charge density and electronic localisation profiles confirm an ionic Eu-O interaction; while crystal orbital Hamilton population (COHP) analysis indicates that inter-facial anti-bonding Eu-O interactions weaken slightly with sheet growth but remain dominant in thinner configurations. These findings underscore the critical role of SOC and nano-sheet morphology in tuning the electronic states relevant to catalytic redox processes.
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5.1
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3.0W
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11.6W
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