Surface Chemistry and Catalytic Interfaces in 2D and Quantum-Confined Nanomaterials for Green Technology Innovation

Catalysis and interfacial chemistry are central to manipulating energy and charge transfer processes critical for sustainable technologies. Research now focuses intensely on quantum-confined systems-particularly quantum dots (QDs) and atomically thin two-dimensional (2D) materials, where precise atomic-level control of surfaces and interfaces dictates performance. These engineered quantum-material heterostructures address fundamental challenges in sustainable energy conversion, advanced sensing, and quantum-enabled devices by exploiting unique interface-driven phenomena arising from confinement effects. Advances in nanoscale synthesis enable the design of catalytic and sensing interfaces with atomic precision, ranging from single-atom sites to precisely tailored QD surfaces and complex 2D heterostructures.

Despite significant advancements, critical gaps persist in understanding multiscale interface behavior, the rational design of catalytic systems, and integrating AI/big data into interfacial research. A central challenge lies in elucidating how quantum-confined systems-specifically quantum dots (QDs) and 2D materials-enhance catalytic selectivity and sensitivity through unique quantum mechanisms. These systems exhibit pronounced quantum size effects, leading to quantized electronic energy levels that fundamentally alter the catalyst's electronic structure and active sites. For example, in semiconductor QDs, precise size control directly tunes the band structure and conduction band position, enabling selective enhancement of specific reactions. Furthermore, the distinct adsorption configurations and energy states of reactants/intermediates on QD and 2D material surfaces can shift reaction pathways, a phenomenon revealed by methods like DFT calculations. This allows for the design of catalysts favoring desired pathways; in selective hydrogenation, tailored QD or 2D catalyst composition/structure promotes moderate intermediate adsorption, preventing over-hydrogenation and boosting target product yield.

This Research Topic bridges fundamental insights with cutting-edge applications by pioneering molecular-scale interfacial engineering and establishing predictive correlations between atomic-level structures in quantum-confined catalysts and their macroscopic performance. We aim to address these challenges, accelerating the application of fundamental discoveries in energy, environment, information, and life sciences.

This Research Topic welcomes high-quality original research and review papers that address the following specific themes:

• catalytic nanomaterials (e.g., single-atom catalysts, surface interface catalysis, quantum-materials, green environmental catalytic processes, water splitting, or biomass conversion);
• advanced theoretical frameworks, quantum-mechanical simulations, and AI/ML-driven computational models to elucidate dynamic interfacial phenomena (e.g., charge transfer kinetics, surface reconstruction, and reaction pathways);
• the development and application of in-situ/operando techniques (e.g., cryo-electron microscopy, synchrotron-based X-ray probes) to resolve transient interfacial states under realistic conditions.

We particularly encourage submissions that highlight the cutting-edge and application potential of these topics, such as the revolution in information technology, the application of sensors in environmental monitoring or medical care, and the importance of semiconductors in energy or electronic devices.