Bridging the Gap: Homogeneous and Heterogeneous Catalysis in Materials Science

Dear Colleagues,

The historical boundary between homogeneous and heterogeneous catalysis is rapidly dissolving, driven by the urgent need for more selective, sustainable, and efficient chemical processes. While homogeneous systems offer unparalleled molecular control and mechanistic insight, heterogeneous catalysts provide the thermal stability and ease of separation required for large-scale applications. Modern materials science now stands at a pivotal intersection where the "surface" and the "molecule" meet. The development of single-atom catalysts, heterogenized molecular complexes, and sophisticated porous supports has created a new frontier where the distinction between these two realms is no longer a barrier, but a source of innovation.

This Special Issue aims to showcase the latest advancements that blur the lines between these catalytic disciplines. We seek to highlight research that utilizes materials science—ranging from metal–organic frameworks (MOFs) to carbon nanotubes and hybrid silicas—to engineer environments where catalytic sites can be precisely tuned. We invite original research, reviews, and perspective articles that address, but are not limited to, the following themes:

This research area is exceptionally timely due to recent breakthroughs in nanotechnology and advanced characterization, which allow researchers to "see" and manipulate catalytic sites at the atomic level. By integrating these two traditionally separate disciplines, academia can move toward a unified theory of catalysis, while industry stands to gain from processes that are both high-performing and environmentally benign. This Special Issue serves as a vital platform for showcasing how materials science acts as the "bridge" that enables this synergy, fostering innovation that addresses both fundamental scientific questions and practical industrial bottlenecks.

This Special Issue aims to present and disseminate the most recent advances related to the integration of molecular and surface science within catalytic frameworks. We consider contributions addressing the design, synthesis, characterization, and application of materials that facilitate the crossover between homogeneous and heterogeneous regimes, with a particular focus on achieving high selectivity and sustainability.

Topics of interest for publication include, but are not limited to, the following:

• Heterogenization of Molecular Catalysts: Innovative strategies for anchoring homogeneous complexes onto solid supports (e.g., silica, polymers, or carbon materials) without compromising activity.
• Single-Atom Catalysis (SAC): The synthesis and stabilization of isolated metal atoms on surfaces to achieve 100% atom economy.
• Surface Functionalization and Porous Materials: The role of Metal–Organic Frameworks (MOFs), Covalent Organic Frameworks (COFs), and mesoporous silicas in tailoring the microenvironment of catalytic sites.
• Hybrid Organic–Inorganic Materials: Development of sol–gel-derived materials and nanocomposites for synergistic catalytic effects.
• Advanced In Situ/Operando Characterization: Utilizing synchrotron radiation, in situ spectroscopy, and microscopy to bridge the "pressure and complexity gaps" in catalytic mechanisms.
• Computational Modeling: Theoretical insights into the electronic structure and reactivity of interfacial catalytic sites.
• Sustainable Applications: Application of bridged catalytic systems in biomass conversion, CO₂ capture and utilization, and hydrogen production.
• Immobilization Strategies: Novel techniques for heterogenizing homogeneous catalysts without loss of selectivity.
• Nanostructured Supports: The role of hierarchical porosity and surface functionalization in catalytic performance.
• Mechanistic Bridges: Computational and spectroscopic studies (e.g., in situ or operando techniques) that provide a unified understanding of active sites.
• Sustainable Catalysis: Hybrid systems designed for green chemistry, CO₂ valorization, or biomass conversion.
• Bio-inspired Materials: Using enzymatic models to design robust heterogeneous frameworks.

Prof. Dr. João Henrique Zimnoch Dos Santos
Guest Editor

Manuscript Submission Information

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• heterogeneous catalysis
• homogeneous catalysis
• surface functionalization
• hybrid materials
• nanostructured supports
• structure–activity relationship
• single-atom catalysts
• metal–organic frameworks (MOFs)
• sustainable chemistry