Advanced Functional Materials and Catalysis for Sustainable Energy and Environmental Applications

Dear Colleagues,

The global transition toward sustainable energy and environmentally responsible technologies is no longer a distant ambition, but an urgent necessity shaping the future of science and industry. At the heart of this transformation lie advanced functional materials and heterogeneous catalysis, which together provide the foundation for cleaner energy pathways, efficient resource utilization, and reduced environmental impact.

Over the past decades, remarkable progress has been achieved in the design of nanostructured and hybrid materials with finely tuned physicochemical properties. These developments have enabled significant improvements in catalytic performance across a wide range of applications, including hydrogen production, ammonia decomposition, CO₂ capture and utilization, photocatalysis for environmental remediation, and biomass conversion. In particular, catalytic systems have demonstrated a crucial role in the degradation of pollutants, the purification of air and water, and the activation of stable molecules under mild and energy-efficient conditions. Such advances highlight the fundamental importance of catalysis in facilitating complex chemical transformations while reducing energy consumption and environmental impact.

Moreover, the versatility of modern catalytic materials extends to emerging applications in clean fuel generation, emission control, and sustainable chemical synthesis. Whether through thermal, electrochemical, or photo-driven processes, catalysts are key enablers in the transition toward low-carbon technologies and circular resource utilization. However, the true value of these advances emerges only when they move beyond the laboratory and begin to address real-world technological demands.

In this regard, the convergence of materials science with chemical engineering principles has become essential. The integration of reaction kinetics, transport phenomena, and mathematical modeling offers a deeper understanding of catalytic processes, while modern computational tools ranging from density functional theory (DFT) to multiscale simulation provide powerful insights into structure performance relationships. These approaches not only enhance fundamental knowledge but also enable the rational design, optimization, and scale-up of catalytic systems toward industrial application.

Today, the challenge is no longer limited to discovering new materials, but extends to transforming scientific knowledge into viable technologies. Bridging this gap requires a multidisciplinary vision that connects fundamental research, advanced modeling, and process engineering within a unified framework aimed at sustainability and technological innovation.

We are pleased to invite you to contribute to this Special Issue entitled “Advanced Functional Materials and Catalysis for Sustainable Energy and Environmental Applications”, which seeks to highlight recent advances, emerging concepts, and future directions at the interface of materials science, catalysis, and engineering.

This Special Issue aims to provide a comprehensive platform for the dissemination of cutting-edge research on advanced functional materials and catalytic systems addressing current challenges in sustainable energy and environmental applications. The focus is placed on the rational design, synthesis, characterization, and performance evaluation of materials with enhanced catalytic properties, as well as on the fundamental understanding of structure–property–performance relationships.

In alignment with the scope of the Materials journal, this Special Issue emphasizes the development and application of innovative materials, including nanostructured systems, hybrid materials, and multifunctional catalysts, for key processes such as hydrogen production, ammonia decomposition, CO₂ capture and utilization, pollutant degradation, and clean fuel generation. Particular attention is given to materials enabling energy-efficient transformations and reduced environmental impact.

Furthermore, this Special Issue seeks to bridge the gap between fundamental research and industrial implementation by highlighting contributions that integrate materials science with chemical engineering principles. This includes studies involving reaction kinetics, transport phenomena, reactor design, process modeling, and multiscale simulation, which are essential for scaling up catalytic systems and translating laboratory findings into viable technologies.

By bringing together contributions from both fundamental and applied perspectives, this Special Issue aims to foster interdisciplinary collaboration and accelerate the development of advanced materials and catalytic technologies for a sustainable and low-carbon future.

In this Special Issue, original research articles and review papers are welcome. Research areas may include (but are not limited to) the following:

• Design and synthesis of advanced functional and nanostructured materials for catalytic applications;
• Nanomaterials and nanocomposites (e.g., CNTs, graphene-based materials, metal oxides, hybrid systems) for energy and environmental applications;
• Heterogeneous catalysis for sustainable energy processes;
• Catalysts for hydrogen production, storage, and utilization;
• Ammonia decomposition and hydrogen carrier systems;
• CO₂ capture, conversion, and utilization technologies;
• Functional materials for pollutant capture, adsorption, and separation processes;
• Catalytic and photocatalytic degradation of organic and inorganic pollutants;
• Photocatalysis and photo-assisted processes for environmental remediation;
• Activation and transformation of small and stable molecules (e.g., N₂, CO₂, CH₄);
• Electrocatalysis and energy conversion systems;
• Biomass conversion and sustainable chemical production;
• Advanced characterization techniques for functional and catalytic materials (XPS, SEM, XRD, BET, etc.);
• Computational chemistry, DFT modeling, and data-driven approaches in catalysis and materials design;
• Reaction kinetics, mechanistic insights, and structure–performance relationships;
• Reactor design, transport phenomena, and process intensification;
• Multiscale modeling, simulation, and scale-up of catalytic systems;
• Industrial implementation, pilot-scale studies, and technology transfer of advanced materials.

We look forward to receiving your valuable contributions.

Dr. Ionut Banu
Dr. Rami Doukeh
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the Special Issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

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-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly 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 2600 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.