A review on the recent advances in graphyne-based materials and their applications

Abstract

Graphyne-based materials (GBMs) have emerged as a versatile and promising class of carbon nanomaterials, featuring mixed sp- and sp²-hybridized carbon atoms, and have garnered considerable attention in recent years owing to their unique electronic structures, tunable pore architectures, and exceptional mechanical and chemical stability. These distinct characteristics make them suitable for a broad spectrum of applications, including water purification, hydrogen storage, nanoelectronics, sensing, and catalysis. This review critically examines recent advances in GBMs from both experimental and theoretical perspectives. We highlight the synthesis methods, different structural properties, and diverse applications of GBMs, along with insights from density functional theory (DFT) calculations and molecular dynamics (MD) simulations. Advances in molecular modeling, particularly DFT, have provided an atomic-level understanding of the electronic structure, adsorption energetics, and reaction mechanisms, while MD simulations have provided deep insights into the transport mechanisms, hydration effects, energy barriers, and interaction dynamics within GBM frameworks. The current challenges associated with large-scale synthesis, cost-effectiveness, long-range structural order, crystallinity, operational stability under diverse conditions, toxicity, and integration into practical systems are critically examined. Finally, future directions are proposed to guide the continued advancement and real-world implementation of GBMs. This review serves as a valuable resource for researchers and engineers involved in the design and development of next-generation GBMs for sustainable technological applications.