Engineering next-generation MXenes: Materials-by-design, mechanistic understanding, and functional applications

Since their discovery, MXenes have arisen as one of the most versatile families of two-dimensional materials, attracting widespread interest due to their tunable surface chemistry, outstanding electrical conductivity, hydrophilicity, and structural diversity. These unique characteristics have enabled remarkable advances in heterogeneous photocatalysis, solar energy conversion, chemical and biological sensing, environmental remediation, and other emerging technologies. Beyond the synthesis of new compositions, MXene research is embracing a materials-by-design paradigm, where rational control over composition, surface terminations, defects, interfaces, heterostructures, and manufacturing strategies is integrated with mechanistic understanding to tailor material properties and functional performance. This evolution is further driven by computational modeling and data-driven approaches, including density functional theory (DFT), machine learning (ML), and artificial intelligence (AI), which accelerate materials discovery, establish predictive structure-to-property relationships, and provide atomistic insights into complex physicochemical processes.Despite the remarkable progress achieved in MXene research, major challenges remain in developing predictive design principles that connect composition, surface chemistry, interfacial phenomena, and charge-transfer processes with their functional performance. Addressing these challenges requires integrating rational synthesis, advanced characterization, mechanistic investigations, theoretical modeling, and data-driven methodologies into a common research framework. Recent advances in defect engineering, surface functionalization, heterostructure design, interface engineering, and additive manufacturing have considerably expanded the structural diversity and functional versatility of MXenes. At the same time, deeper insights into adsorption phenomena, catalytic pathways, stability under operating conditions, and interfacial charge transport are enabling a more predictive understanding of MXene behavior. These developments have positioned MXenes as key materials for heterogeneous photocatalysis, environmental remediation, hydrogen production, CO2 conversion, solar energy conversion, sensing technologies, and other advanced functional applications.This Research Topic welcomes Original Research, Reviews, Mini Reviews, and Perspectives addressing the science and engineering of MXenes from a materials-by-design perspective. Contributions combining experimental, theoretical, and computational approaches are particularly encouraged when they provide mechanistic insights, establish rational design principles, or enable the optimization of MXene-based materials and devices.Topics of interest include, but are not limited to:• Rational synthesis strategies and scalable manufacturing• Compositional tuning, surface functionalization, defect and interface engineering• Design and fabrication of MXene-based heterostructures and hybrid materials• Advanced characterization techniques, including in situ and in operando studies• Fundamental research on charge transfer, adsorption, catalytic activity, reaction mechanisms, and stability• Computational approaches, including DFT, multiscale modeling, ML, AI, and data-driven materials design• Heterogeneous photocatalysis for environmental remediation• Photocatalytic hydrogen production and CO2 conversion• Solar energy harvesting and conversion• Chemical, biological, wearable, and multifunctional sensing technologies• Other emerging environmental, energy, and functional applications of MXenes Topic editors: Subhash Sharma, Gabriela Fernanda Cabeza, Ateet Dutt, Juan Carlos Durán-Álvarez Source: https://www.frontiersin.org/research-topics/84682/engineering-next-generation-mxenes-materials-by-design-mechanistic-understanding-and-functional-applications