Emerging Catalytic Materials for Sustainable Energy Conversion and Storage

Dear Colleagues,

The advancement of materials science continues to play a crucial role in developing efficient and sustainable solutions for global energy challenges. Novel materials with tailored surface properties are driving significant progress in catalytic reactions for energy conversion and storage applications. Recent breakthroughs in nanostructuring, surface modification, heterostructure formation, and defect engineering have opened new pathways to enhance catalytic performance, selectivity, and durability across various energy-related processes such as hydrogen evolution, oxygen reduction, CO₂ reduction, and beyond.

This Special Issue, ‘Emerging Catalytic Materials for Sustainable Energy Conversion and Storage’, aims to showcase recent advances in materials design, synthesis, characterization, theoretical modeling, and data-driven approaches such as machine learning. We welcome original research articles and comprehensive reviews that will contribute to the development of efficient, durable, and environmentally benign catalytic materials for next-generation energy technologies.

Submissions employing density functional theory (DFT), ab initio modeling, machine learning, and high-throughput computational screening to elucidate electronic structures, adsorption mechanisms, and reaction pathways—or to accelerate catalyst discovery—are particularly encouraged. Experimental studies that validate computational predictions or reveal fundamental structure–property relationships are also highly valued. By integrating theory, computation, and experimentation, this Special Issue aims to deepen our understanding of catalytic mechanisms, highlight innovations in nanostructuring, heterostructure formation, and defect engineering, and promote the development of robust, high-performance catalysts for sustainable energy conversion and storage technologies.

Prof. Dr. Kingsley Onyebuchi Obodo
Guest Editor

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