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Charge transfer, d-band modulation, and magnetoresistance in Pd-based alloys: Enhancing O2 adsorption and catalytic activity via surface engineering
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DOI：10.1142/S0217984926500867.png)
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Abstract
En 中文
Using density functional theory, this study probes Pd-based alloys and graphene-supported clusters that deliver both catalytic activity and magnetoresistance. The oxygen adsorption was on Pd3Fe and Pd3Ti clusters anchored to graphene quantum dots, with oxygen-driven surface segregation in Pd-Ti alloys. The clusters bind strongly to Graphene Quantum Dots (GQDs) and the Pd2Ti system shows the best adsorption energy of -2.12eV, which promotes CO2 activation by elongation of the C-O bond to 1.30 & Aring;. For Pd-Ti alloy surfaces, oxygen adsorption strongly favors Ti enrichment at the surface, most notably on the (110), due to charge redistribution and shifts in the d band center. Magnetic behavior tracks magnetoresistive response peaks at 90 degrees, consistent with spin-dependent transport. These results connect oxygen chemistry, electronic structure, and magnetism, identifying Pd2Ti-based materials as multifunctional candidates for oxygen reduction and CO2 conversion.
Keywords:
Adsorption
electronic structure
quantum dots
surface segregation
sustainable energy
Journal
IF:
2.2
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207
Citations:
6.6K
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