Functionalized TiO 2 Catalysts: Revolutionary Candidate for Low‐Temperature MgH 2 and Prospects for Intelligent Integration

Abstract

TiO 2 has emerged as a pivotal catalyst for enhancing MgH 2 , a high‐capacity solid‐state hydrogen storage material, owing to its structural versatility. Extensive studies have engineered functionalized TiO 2 variants through modifications of particle size, morphology, crystalline phase, electronic structure, and heterojunction configurations, thereby enhancing its catalytic properties. However, the vast scope of modulation strategies introduces combinatorial complexities, making the discovery of optimally engineered TiO 2 an ongoing challenge. Here, we systematically review the structure–property–performance relationships of functionalized TiO 2 for MgH 2 catalysis, consolidating experimental trends across size, phase, doping, and composite regulation strategies. We highlight how the accumulated experimental and computational data now provide a timely foundation for data‐driven and machine‐learning‐assisted catalyst design. By identifying key descriptors from existing modulation approaches, we aim to guide dataset construction and model refinement for efficient catalyst design, ultimately guiding the rational design of high‐performance TiO 2 ‐based catalysts.