With growing energy and environmental challenges, a significant focus has shifted toward waste gas treatment and the recycling of industrial by-products. Converting gases like CO 2 , NO 2 , NO, CO and H 2 O into valuable raw materials using catalysts is an eco-friendly approach, widely reported in recent studies . Carbon dioxide (CO 2 ) emissions arise primarily from fossil fuel combustion, industrial processes, deforestation, vehicle emissions, and the burning of solid waste. These emissions contribute significantly to the accumulation of CO 2 in the atmosphere, exacerbating the greenhouse effect and accelerating climate change . A broad spectrum of materials has been investigated for CO 2 capture, including zeolites, metal-organic frameworks (MOFs), mesoporous silica, magnesium oxide nanoparticles, hybrid membranes composed of ionic liquids and copolymers, microporous polymers, and carbon-based materials . Within this diverse category, carbon-based materials such as activated carbon fibres, carbon nanotubes, carbon spheres, graphene, graphite, and graphene oxide have shown remarkable potential due to their tunable structure and surface reactivity . Water (H 2 O) adsorption on two-dimensional (2D) materials, such as graphene and fullerene-based sheets, plays a crucial role in applications ranging from sensing to photocatalysis . Pristine graphene and related 2D materials exhibit weak water adsorption due to its nonpolar nature. In contrast, structural modifications like doping with heteroatoms (e.g., B, N, or P) significantly enhance its hydrophilicity and adsorption capacity . Similarly, fullerene-based 2D networks demonstrate improved water interaction upon doping, altering surface charge distribution and electronic properties . BN doping, in particular, introduces active sites that strengthen water binding, leading to changes in work function and surface reactivity. These tunable interactions make doped 2D materials promising candidates for humidity sensing, catalytic reactions, and water-splitting applications . Understanding the interaction between graphitic carbon-based maters and water (H 2 O) is essential for gaining insights into the water-splitting mechanism in photocatalysis . However, available data on this interaction remains limited. Investigating the behaviour of water molecules on g-CN surfaces requires a multiscale modelling approach to capture processes occurring across different temporal and spatial scales accurately . Functionalized graphene oxide (GO) exhibits hydrophilic characteristics and tunable properties, making it a versatile material for various applications, including photocatalytic water splitting . In this context, "functionalized" refers to incorporating different chemical groups into the graphene structure, forming distinct GO derivatives with tailored properties. Carbon-based materials, mainly GO-modified with metal oxides, have also garnered significant research interest due to their improved stability, durability, and enhanced electrocatalytic and photocatalytic performance . These findings underscore the importance of defect engineering and functionalization in optimizing carbon-based materials to capture and activate small molecules. Using computational modelling and experimental advances, researchers can design next-generation materials capable of addressing the challenges posed by climate change . The insights gained from these studies contribute to fundamental scientific knowledge and pave the way for innovative solutions to energy and environmental sustainability . C 60 fullerene knitted in polymeric form, with its unique cage structure, offers exceptional quantum efficiency in photocatalysis due to its large surface area, abundant micropores, and superior electron transport properties also display anisotropy when networks controlled by covalent bonding connections . Acting as both an electron donor and acceptor, it enhances carrier separation and energy transfer, improving photocatalytic performance. When incorporated into composites, C 60 reduces defects, enhances crystallization, and increases stability, further boosting efficiency. Its potential for hydrogen storage also makes it a versatile candidate for photocatalytic water splitting . BN doping introduces active sites that enhance adsorption, particularly influencing CO 2 selectivity over N 2 . Since N 2 constitutes 80-85% of power plant emissions while CO 2 accounts for 12-15 %, developing surfaces with high CO 2 selectivity is essential for efficient industrial gas separation and environmental sustainability.