Photocatalytic and Electrocatalytic Properties and Mechanisms of Crystal Catalytic Materials

Dear Colleagues,

Amidst global energy and environmental challenges, photocatalytic and electrocatalytic technologies represent vital green solutions, with crystal catalytic materials being crucial for boosting their efficiency due to their adjustable crystalline structures. However, the inherent links between crystal structure, catalytic properties, and reaction mechanisms remain insufficiently explored, hindering the rational design of high-performance catalysts. This Special Issue aims to address this gap by featuring cutting-edge research on crystal catalytic materials, covering synthesis, modification, characterization, theoretical simulation, and practical applications. It serves as a guide for potential authors to focus on impactful topics, facilitate academic exchange, and accelerate the transformation of fundamental research into practical catalytic technologies to tackle global sustainability challenges.

Potential topics include, but are not limited to, the following:

1. Design and synthesis of crystal catalytic materials: Controlled synthesis strategies for crystalline catalysts (bulk, thin films, or micro/nanostructures, hybrid materials), including conventional and advanced crystal growth techniques, and the regulation of crystal phase, morphology, and size.
2. Photocatalytic properties and mechanisms: Light absorption characteristics, photogenerated electron–hole pair separation and transfer dynamics, surface reaction kinetics, and the role of crystal structure (phase, defects, interfaces) in photocatalytic reactions (e.g., water splitting, CO₂ reduction, organic pollutant degradation, hydrogen storage).
3. Electrocatalytic properties and mechanisms: Electrochemical activity, selectivity, and stability of crystal catalytic materials, charge transfer mechanisms at the catalyst–electrolyte interface, and the correlation between crystal structure (band structure, active sites) and electrocatalytic performance (e.g., hydrogen evolution, oxygen evolution, oxygen reduction reactions, nitrogen reduction to ammonia).
4. Modification and optimization of crystal catalytic materials: Strategies for enhancing catalytic performance, such as defect engineering, doping, heterojunction construction, interface modification, design of magnetic materials, and strain engineering, as well as the underlying regulatory mechanisms.
5. Characterization techniques for crystal catalytic materials: Advances in modern characterization methods (e.g., X-ray diffraction, electron microscopy, photoluminescence, in situ spectroscopy, scanning probe microscopy) for analyzing crystal structure, surface properties, and catalytic reaction processes, including in situ and operando techniques.
6. Theoretical calculation and simulation: First-principles calculations, density functional theory (DFT) simulations, and multi-scale modeling to predict the crystal structure, electronic properties, and catalytic mechanisms of crystal catalytic materials, and to guide material design. Use of artificial intelligence and machine learning in designing novel materials for relevant applications.
7. Practical applications of crystal catalytic materials: Development of catalytic systems based on crystal materials for energy conversion, environmental purification, production of added-value products, utilization of wastes, and other related fields, as well as scalability and industrialization prospects.

Dr. Xian Liu
Dr. Shiwei Xie
Prof. Dr. Leonid M. Kustov
Guest Editors

Manuscript Submission Information

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2100 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

• crystal catalytic materials
• photocatalysis
• electrocatalysis
• catalytic mechanism
• crystal structure
• defect engineering
• band structure regulation
• DFT simulation
• catalytic performance