Density functional theory modeling of Pr and B-site promoters (Pd, Ti and Ru) doping effects on oxygen vacancy formation in perovskite Solid Oxide Fuel Cell Anodes

IF 2.7 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Letters Pub Date : 2025-02-28 DOI:10.1016/j.matlet.2025.138318

Annanthan Narayanasamy , Nurul Akidah Baharuddin , Azim Fitri Zainul Abidin , Wan Nor Anasuhah Wan Yusoff , Elankovan A. Sundararajan , Mahendra Rao Somalu

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引用次数: 0

Abstract

This study provides new insights into designing high-performance perovskite-based solid oxide fuel cell (SOFC) anode materials by exploring the synergistic effects of A-site Praseodymium (Pr) doping and B-site promoters dopant with Pd, Ti and Ru on oxygen vacancy formation and in-situ exsolution. Using density functional theory (DFT) calculations, the electronic structure, total energy, and oxygen vacancy formation energies of various percentage of Pr-doped and B-site promoters substituted SrFe₀.₈ Co₀.₂ O₃ perovskite structures were analysed. Pd-doped systems demonstrated significantly lower vacancy formation energies, particularly for Fe-O-Co and Fe-O-Pd bonds, indicating enhanced oxygen mobility and exsolution potential. Optimal compositions for promoting in-situ exsolution of Fe-Co nano-alloys were identified as Pr₀.₂Sr₀.₈Co₀.₁₅ Fe₀.₈Pd₀.₀₅O₃ and Pr₀.₁Sr₀.₉Co₀.₁₅Fe₀.₈Pd₀.₀₅O₃. These findings offer a promising approach to tailoring perovskite structures for enhanced oxygen ion conductivity, catalytic activity, and overall SOFC performance.

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来源期刊

Materials Letters 工程技术-材料科学：综合

CiteScore

5.60

自引率

3.30%

发文量

1948

审稿时长

50 days

期刊介绍： Materials Letters has an open access mirror journal Materials Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Materials Letters is dedicated to publishing novel, cutting edge reports of broad interest to the materials community. The journal provides a forum for materials scientists and engineers, physicists, and chemists to rapidly communicate on the most important topics in the field of materials. Contributions include, but are not limited to, a variety of topics such as: • Materials - Metals and alloys, amorphous solids, ceramics, composites, polymers, semiconductors • Applications - Structural, opto-electronic, magnetic, medical, MEMS, sensors, smart • Characterization - Analytical, microscopy, scanning probes, nanoscopic, optical, electrical, magnetic, acoustic, spectroscopic, diffraction • Novel Materials - Micro and nanostructures (nanowires, nanotubes, nanoparticles), nanocomposites, thin films, superlattices, quantum dots. • Processing - Crystal growth, thin film processing, sol-gel processing, mechanical processing, assembly, nanocrystalline processing. • Properties - Mechanical, magnetic, optical, electrical, ferroelectric, thermal, interfacial, transport, thermodynamic • Synthesis - Quenching, solid state, solidification, solution synthesis, vapor deposition, high pressure, explosive