Catalytic performance of graphdiyne for CO2 reduction and charge dynamics progress
Balvinder Kaur, Pardeep Singh, Archana Singh, Quyet Van Le, Vishal Chaudhary, Van‐Huy Nguyen, Mohammad Asad, Aftab Aslam Parwaz Khan, Hadi M. Marwani, Pankaj Raizada
Abstract
Graphdiyne (GDY) is a new two-dimensional carbon allotrope, recognized as a promising material for photocatalytic CO₂ reduction because of its unique sp–sp² hybridized network and tunable bandgap and extraordinary charge transport characteristic. The growing requirement for sustainable CO₂ conversion processes has fueled tremendous research activities on GDY-based photocatalysts , due to their improved light harvesting potential, charge separation capabilities, and catalytic site availability as compared to traditional materials. Herein, we review the recent progress on GDY-based strategies in CO₂ reduction with an argument towards GDY metallation , metal-free GDY, heterostructures including GDY, and theoretical studies. In situ spectroscopic studies along with density functional theory (DFT) calculations provide mechanistic insights into the decisive pathways behind CO₂ activation, charge transfer, and product selectivity. This review is a comprehensive discussion extended on the synthetic methodologies and new computational insights that bring forth a rational basis for designing next-generation GDY-based photocatalysts. Integrating experimental advances with theoretical understanding, this work provides a roadmap for bridging the gap between materials design and practical photocatalytic application, providing perspectives on challenges and opportunities for GDY-based CO₂ conversion technologies in the future.