Epoxy Functional Groups Research Articles

Improved Mechanical Properties of Graphene/Carbon Fiber Composites via Silanization.

Despite their excellent mechanical performance, carbon fiber-reinforced polymer (CFRP) composites are limited by the interfacial properties due to the inherent nature of laminated structures. One way to modify the interface is by the inclusion of nanomaterials. Here, we use electrochemical exfoliation to produce graphene (EEG) flakes that have hydroxyl and epoxy functional groups. To further improve the interfacial bonding, silanization was carried out on graphene with 3-aminopropyl triethoxysilane, and then, EEA flakes were achieved. Both flakes were dispersed in ethanol and spray-coated onto carbon fibers, followed by vacuum-assisted resin infusion to make hybrid composites. Testing of their mechanical properties showed that EEG flakes tend to act as points of stress concentration, which accelerated the delamination, while the EEA flakes improved interfacial properties owing to the covalent bonding. As a result, with only 0.5 wt % EEA flakes spray-coated onto the carbon fibers, the tensile and flexural strength of graphene/carbon fiber composites improved by 17.6 and 5.4%, respectively. The combination of electrochemical exfoliation, silanization, spray coating, and vacuum-assisted resin infusion enables large-scale hybrid composite fabrication without size or shape limitations, without weakening the CFs or carbon fabric patterns, and is suitable for continuous production. This process has proven to be practical and attractive for engineering applications.

Environmentally-friendly solvent pulping and grafting strategies for better foamability of poly(lactic acid)/agricultural waste biocomposites

In this study, the foamability of poly (lactic acid) (PLA) through a continuous extrusion process was enhanced by using an agricultural waste, environmentally friendly pulping methods, and reactive compatibilization of the lignocellulosic filler with matrix in the extrusion flow field. Both applied solvent-pulping methods by using chemicals with low safety and toxicity risks were considerably successful in purifying the micron-sized cellulosic fibers of rice straw (RS). The interface of PLA matrix with RS pulp fibers was modified by applying reactive compatibilizers containing maleic anhydride (MA) and epoxy functional groups. Both compatibilizers had the ability to simultaneously react with the hydroxyl groups of RS pulp fibers and end groups of PLA chains during the melt-compounding process. As a result of RS pulping and PLA/RS pulp compatibilizing reactions, the processability of PLA in an extrusion foaming process was substantially enhanced, in a way that the void fraction and cell density of PLA foam increased more than seven and two times, respectively. The extruded lightweight all-green biocomposite foams can be applied in construction and packaging applications.

Low‐Carbon‐Footprint Plasma‐Functionalized Coconut‐Coir‐Based Porous Carbon as an Efficient and Sustainable Adsorbent

AbstractHerein, the surface of pyrolyzed coconut coir (PCC) dust has been functionalized using atmospheric plasma under non‐equilibrium conditions without utilizing vacuum chambers. The reactive species present in the plasma such as, molecular ions, electrons, and radicals interact with PCC's surface, leading to the introduction of epoxy, carbonyl and amino functional groups on carbon surface. The resulting plasma functionalized carbon (PFC) material was characterized using several advanced material characterization techniques, including PXRD, FTIR, XPS, N2 BET specific surface area, SEM and TEM imaging techniques, etc. Moreover, it has been used in diverse applications in toxic gas removal (CO2, CO, NOx), fluoride (F−) removal from drinking water and cationic organic dye (methylene blue–MB) removal. The reported method for synthesis of functional carbon introduces a platform technology for low carbon footprint, green synthesis of advanced functional materials.

Significant Increase in the Dipole Moment of Graphene on Functionalization: DFT Calculations and Molecular Dynamics Simulations.

The limited solubility of graphene in water can be attributed to the existence of π-π bonds connecting its layers. Functionalized graphene or graphene oxide (GO) is frequently produced in order to overcome the shortcomings of graphene. Using density functional theory (DFT) calculation, functionalized graphene with various combinations of hydroxyl, epoxy, and carboxylic functional groups were investigated computationally. The study focused on the effects of functional group combinations on the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, giving information about the chemical reactivity and stability of the molecules under investigation. Global chemical reactivity descriptors, including chemical hardness, softness, electronegativity, chemical potential, and electrophilicity index, were calculated to further elucidate the overall stability and reactivity of the molecules. The results demonstrated that the introduction of oxygen-containing functional groups on graphene significantly influenced its electronic properties, leading to variations in the chemical reactivity and stability. Molecular electrostatic potential (MEP) maps highlighted the susceptibility of specific regions to electrophilic and nucleophilic attacks. The flexibility and stability of functionalized graphene through root mean square fluctuation (RMSF) and root mean square deviation (RMSD) analyses indicate the stability of functionalized graphene in water. This comprehensive computational investigation provides valuable insights into the design and understanding of functionalized graphene for potential applications in drug delivery.

The Calcium Gluconate Filled Epoxy Waterborne Primer Coating for Marine Application

The synthesis of corrosion protection in the waterborne epoxy primer coating, which included calcium gluconate (CG), was synthesized. Various compositions of CG, ranging from 0 to 8 grams were applied to the carbon steel substrate using this water-based epoxy coating. The investigations included FTIR characterization, Tafel plot polarization, immersion, adhesion, and hardness tests. The presence of CG at 2868.88 cm-1, corresponding to calcium ion (Ca2+), was confirmed by the FTIR result, while the epoxy functional group was detected at 1506 cm-1. Furthermore, it was observed that the immersion test, hardness test, and adhesion test revealed that the highest formulation for corrosion inhibition was 8 g of CG, which also exhibited a lower corrosion rate of 0.262 mmpy, improved mechanical properties (4H), and 0 % area removed. The presence of CG, which facilitated interaction with the epoxy resin through coordination between gluconate ions and Ca2+ ions, was believed to be responsible for increasing the concentration of dissolved Ca2+ ions in the solution. This, in turn, enhanced the formation of Ca(OH)2 on the surface of the aluminium alloy, leading to corrosion inhibition. Ultimately, the utilization of CG as an anti-corrosive pigment resulted in a reduction of corrosive properties and an enhancement of mechanical properties in waterborne primer coatings.

High adsorption capacity of Pb2+ by iminodiacetic acid functionalized ramie via radiation grafting

Wastewater containing heavy metal ions discharged from industries has caused serious pollution to water. As for how to use renewable resources as the substrate, green preparation of adsorbents through eco-friendly processes and effective disposal of metal ions has become urgent. In this work, the low-cost, environmentally-friendly and easily modified natural renewable biomass ramie was used as the substrate, and glycidyl methacrylate (GMA) containing epoxy functional group was grafted onto ramie via electron beam irradiation (grafting rate up to 332.3 %). A ramie-poly-GMA-IDA (RGD) adsorbent was prepared by ring-opening reaction and grafted with iminodiacetic acid (IDA). The adsorption process was affected by pH, the RGD could effectively uptake Pb2+ when the pH = 5.0, and the adsorption equilibrium can be quickly reached within 50 min. Moreover, RGD possessed excellent uptake properties, and the Pb2+ adsorption capacity maximized to 225.71 mg/g. The adsorption procedure obeys a pseudo-2nd-order kinetic and Langmuir equation. The possible mechanisms for Pb2+ adsorption are complexation, electrostatic interaction and ion exchange. This study presents that IDA-functionalized ramie can be used as an efficient biomass-based adsorbent for Pb2+ uptake. Thus, a green, closed-loop utilization of agricultural and forestry wastes is achieved, which helps reduce heavy metal ion pollution and resource consumption and protect the environment.

Functionalization of poly (butylene adipate-co-terephthalate) and its toughening effect on poly (lactic acid)

In the study, poly (butylene adipate-co-terephthalate) (PBAT) was grafted with glycidyl methacrylate (GMA) in the presence of the co-monomer N-vinyl pyrrolidone (NVP), and then it was employed to enhance the toughness of poly (lactic acid) (PLA). It was found the functionalized PBAT had a better toughening effect on PLA than neat PBAT. The PLA/PBAT-GMA (70/30) blend undergoes brittle-ductile transition when the graft monomer ratio of GMA:NVP:DCP exceeds 2:2:0.2. The impact strength of PLA/PBAT-GMA (3:3:0.3) blend reached 65.7 kJ/m2, with an elongation at break of 210.9 %. Additionally, rheological tests showed that the entanglement ability of chain segments was enhanced, it was ascribed to the improvement of the compatibility between PLA and PBAT-GMA owing to the compatibilization reaction between the epoxy functional groups in PBAT-GMA and the carboxyl groups in PLA, resulting in the formation of a new copolymer. DMA tests revealed that the Tg of PLA and PBAT-GMA were close to each other, confirming the improved compatibility of the PLA/PBAT-GMA blends. This offers a novel method for preparing super-though PLA.

Experimental and computational insights into destruction protection of E24 carbon metal by new trifunctional sulfur-phosphorus epoxy polymer

BackgroundMetal destruction is a major problem in many industrial applications. Organic protective agents are often used to protect metals from destruction in aggressive environments. In this work, a new trifunctional sulfur-phosphorus epoxy polymer (TGEHDSEP) was synthesized and evaluated as an antidestruction agent for metal. MethodsIn the present work, the new trifunctional sulfur-phosphorus epoxy polymer (TGEHDSEP) was presented as a powerful anti-polarizing agent for metal surfaces in aggressive systems related to the obtained results in experimental and computational methods. FT-IR, 1H NMR, 13C NMR and 31P NMR were used to confirm the structure of the synthesized molecule. Main findingsThe maximum protection of TGEHDSEP was 96–97 % at 10−3 M. Thermodynamic activation parameters indicated a spontaneous adsorption process of TGEHDSEP on the metal surface, which effectively increased the energy barrier for the destruction process. Surface analysis confirmed the formation of a defender layer of TGEHDSEP on the metal surface, which was confirmed by DFT calculations and MC and MD simulations. These simulations provided a detailed picture of the adsorption of TGEHDSEP and its protonated form on the metal surface, offering insights into the mechanism of destruction protection. The epoxy functional groups are mainly responsible for the rise in the power of the anti-polarization performance of this molecule.

Improvement of compatibility, thermal stability and mechanical properties of poly (phenylene oxide) (PPO) and liquid crystalline polymer (LCPA950) blends with epoxy containing acrylate rubber (ACM) as a compatibilizer

This paper proposes a new approach for improving the compatibility of liquid crystalline polymers with engineering thermoplastics. To improve compatibility and mechanical performance of poly (phenylene oxide) (PPO)/liquid crystalline polymer (LCP) A950 blends, a third component compatibilizer is incorporated into the processing step. In this work, epoxy containing acrylate rubber (ACM) is used for the compatibilization of PPO/LCPA950 blends through the chemical reaction of epoxy functional groups of the acrylate rubber with terminated carboxylic acids or hydroxyl end groups of the two phases. The compatibilization effect on the properties of PPO/LCPA950 blends is investigated by adjusting the amount of acrylate rubber. Fourier transform infrared (FTIR) spectroscopy and melt-rheological analysis were used to study the compatibilization mechanism of acrylate rubber, and the results demonstrate that acrylate rubber is capable of reacting with PPO/LCPA950 to form a chemical bonding interface. The electron microscopic images revealed a well-compatibilized microstructure of PPO/LCPA950 blends in presence of acrylate rubber with submicron-sized liquid crystalline polymer domains in the continuous poly (phenylene oxide) matrix phase, which could not be detected for immiscible PPO/LCPA950 blend. The dynamic mechanical analysis shows that PPO/LCPA950 blend with acrylate rubber exhibit greater elastic storage moduli. It was observed that blends of PPO/LCPA950 compatible with acrylate rubber showed significant increases in tensile strength as well as notched impact strength. These blends can be used in automotive industry.

Free radical (Co)Polymerization of aromatic vinyl monomers derived from vanillin

Chemical structure (effect of functional substituents on vinyl bond reactivity) was used as a criterion to evaluate the (co)polymerization behavior of vanillin-derived 3-allyl-5-vinylveratrole, 4-vinylveratrole, and 2-glycidoxy-5-vinylanisole in chain-growth polymerization mechanism. After polymerization, allyl and epoxy functional groups of monomer units remain unaffected as macromolecular side groups and can be utilized in post-polymerization reactions (in particular, cross-linking). Due to the intermolecular chain transfer to polymer, a fraction of branched macromolecules can be formed in free radical polymerization of 3-allyl-5-vinylveratrole. At the same time, the kinetic study shows a similar polymerization rate for all the three investigated biobased aromatic vinyl monomers.Determined in copolymerization with methyl methacrylate Q-e values indicate that 3-allyl-5-vinylveratrole, 4-vinylveratrole and 2-glycidoxy-5-vinylanisole behave like conventional vinyl monomers and can be copolymerized interchangeably. In this manner, macromolecules with controlled amounts of cross-linkable epoxy and allyl groups incorporated into the backbone can be synthesized. Based on the glass transition temperature of the homopolymers thereof (66–93 °C), biobased aromatic vinyl monomers can serve as “rigid” macromolecular fragments and be applied in the formulation of thermoset polymer coatings. Being derived from renewable resources, 3-allyl-5-vinylveratrole, 4-vinylveratrole, and 2-glycidoxy-5-vinylanisole can be considered as a replacement for petroleum-based commodity styrene in the production of various industrial polymeric materials that utilize aromatic monomers.

Self-Discharge Processes in Symmetrical Supercapacitors with Activated Carbon Electrodes.

The self-discharge of an electric double-layer capacitor with composite activated carbon electrodes and aqueous electrolyte (1 M MgSO4) was studied in detail. Under a long-term potentiostatic charge (stabilization), a decrease in the discharge capacity was observed in the region of voltages exceeding 0.8 V. The self-discharge process consists of two phases. In the initial phase, the cell voltage drop is due to the charge redistribution inside electrodes. During the main phase, the charge transfer between the electrodes determines the voltage drop. The optimal stabilization time of the self-discharge was found to be 50 min at 1.4 V. Hydrophilization of the negative electrode occurred during long-term polarization due to the formation of epoxy functional groups.

Resins with Oxygen-Containing Functional Groups Obtained from Products of Fossil Fuels Processing: A Review of Achievements

To synthesize resins with oxygen-containing functional groups the C9 fractions of hydrocarbon pyrolysis, heavy gasoline, and light coal tar fraction obtained from coal coking liquid products (CCLP) were used. Various types of initiators and industrial monomers were obtained using the above-mentioned non-target and/or by-products of organic raw materials processing: by the initiated oligomerization method (from C9 fractions) – petroleum polymer resins with functional groups; by radical cooligomerization (from CCLP) (with RPKV) – coumarone-indene resins with functional groups. The influence of the main factors controlling the synthesis process of resins with functional groups on their quantitative and qualitative characteristics was studied, including the process temperature, duration, and the reaction mixture composition. The structure of the synthesized resins was analyzed by IR spectroscopy, and the presence of epoxy, carboxyl, hydroxyl, and methacrylate functional groups was confirmed.

Understanding the boron rejection of cation intercalated multilayered graphene oxide (GO) membrane in reverse osmosis (RO) process: A molecular dynamics study

Cation-intercalated graphene oxide (GO) membrane has emerged as a promising candidate for desalination applications as reverse osmosis (RO) membrane. This study constructs GO membranes with different cations (K+ or Mg2+) and investigates the potential of these membranes in boron removal via nonequilibrium molecular dynamics simulations. In the aquatic environment, boron can exist in the form of boric acid or borate ion, depending on the pH of the solution. As a result, this study considers two forms of boron. This study reveals that the GO membranes effectively reject negatively charged borate ions due to their bigger hydration shell and stronger electrostatic repulsion with the membrane than neutral boric acid molecules. Moreover, K+ ion intercalated GO membranes showed higher boron rejection than Mg2+ ion intercalated GO membranes owing to weaker electrostatic attraction of K+ ions with the boric acid (or borate ions). Additionally, a summary of the effects of oxygen-containing functional groups of the GO membrane on boron rejection is provided. Since the hydroxyl and epoxy functional groups interact with boric acid molecules more strongly, these molecules are prevented from permeating through the membrane. On the other hand, the permeation rate of borate ions declines because of their stronger interactions with the carboxyl functional groups. Furthermore, Mg2+ ion intercalated GO membranes exhibited higher water permeance, excellent Na+ rejection, and poor Cl− rejection compared to K+ ion intercalated GO membranes.

Effect of alkyl methacrylate/glycidyl methacrylate copolymer backbone structure on mechanical properties of hydroxyurethane-crosslinked networks

The effect of cyclic carbonate functionalized polymer backbones on mechanical and rheological properties of hybrid thermoset resins with hydroxyurethane linkages via vegetable-oil derived diamine were investigated. Atom transfer radical polymerization (ATRP) of binary methyl, ethyl, butyl methacrylate (MMA, EMA, BMA) mixtures with glycidyl methacrylate (GMA) with various GMA initial molar fractions (fGMA = 0.1–0.9) were performed at 70 °C to create precursor backbones with modulated glass transition temperature (Tg). The copolymer compositions were essentially statistical as demonstrated by estimated reactivity ratios. MMA/GMA reactivity ratios were rMMA = 0.80 ± 0.09 and rGMA = 1.35 ± 0.09, which agreed with earlier studies while previously unreported EMA/GMA reactivity ratios were rGMA = 1.10 ± 0.09 and rEMA = 0.31 ± 0.09 and BMA/GMA reactivity ratios were rBMA = 0.67 ± 0.09 and rGMA = 1.45 ± 0.09. The synthesized copolymers were then carbonated, converting the pendent epoxy functional groups to cyclic carbonates. The carbonated copolymers were reacted with the vegetable oil-derived diamine Priamine 1074 to form relatively rigid side chains via hydroxyurethane linkages to the backbone. Degree of flexibility of backbones and cyclic carbonate functionality were manipulated to synthesize crosslinked networks with Young's moduli ranging from 395 MPa to 1250 MPa.

Structural design of a new XLPE Insulation material without cross-linking by-products and theoretical study on the reaction mechanism: An alternative to peroxide crosslinking

The cross-linked polyethylene (XLPE) is used in most advanced power cable insulation. The cross-linking byproducts based on typically dicumyl peroxide (DCP) cross-linking process increase the electrical conductivity of the insulation material. In order to remove the hazardous byproducts, an essential time-consuming and energy-consuming procedure is needed. Hence, a new XLPE production process without cross-linking by-products receives considerable attention. Here, the structural design of a new XLPE based insulation materials have been established. The cross-linking of epoxy and reactive functional groups between two polyethylene copolymers in situ through reactive compounding is an alternative to DCP crosslinking without cross-linker and byproducts. Theoretical investigation on the reaction process of covalent bonds forming and reaction mechanism is accomplished by density functional theory. Two reaction mechanisms, synergistic reaction and step-by-step reaction, are proposed. The reaction potential energy information of the twelve reaction channels at B3LYP/6–311 +G(d,p) level are obtained. The calculation results show that the epoxy and reactive functional groups between two poly-ethylene copolymers can react in situ and crosslink through the formation of covalent bond to realize the networking of XLPE. The reaction of maleic anhydride with H2O (or CH3OH) is more kinetically and thermodynamically favorable than that of maleimide. The reactivity of carboxylic acid functional group is stronger among three cross-linking reaction systems considered. The reaction Gibbs energy barrier heights of synergistic reaction are lower than that of step-by-step reaction by about 0.6 eV. The theoretical study on the reaction mechanism of epoxy and reactive functional groups between two polyethylene copolymers would be beneficial to avoid the forming of hazardous cross-linking byproducts, which is a promising method to design thermoplastic insulation materials for future power cables.

Theoretical study on the reaction mechanism of a new XLPE insulation material without cross‐linking byproducts: An alternative to peroxide cross‐linking

AbstractObjectiveDesign a new cross‐linked polyethylene (XLPE) insulation material without cross‐linking by‐products (an alternative to peroxide cross‐linking). Investigate the process of covalent bonds forming and reaction mechanism of four reaction systems.MethodTheoretical calculation of the reaction potential energy information of the eleven reaction channels is used density functional theory at B3LYP/6‐311+G(d,p) level.ResultsThe calculation results show that the epoxy and reactive functional groups between two poly‐ethylene copolymers can react in situ, form covalent bonds, and realize a network XLPE. This reaction process is cross‐linking byproduct‐free. The reactivity of carboxylic acid functional group is stronger among four reaction systems considered.DiscussionThe reaction Gibbs energy barriers of synergistic reaction are lower than that of step by step reaction. The reaction channel of attacking tertiary carbon site CH on epoxy is more kinetically favorable than that of attacking secondary carbon site CH2 on epoxy.ConclusionThe cross‐linking of epoxy and reactive functional groups between two polyethylene copolymers in situ would be beneficial to avoid forming cross‐linking byproducts of peroxide cross‐linking process, which is a promising method for design thermoplastic insulation materials for power cables.

Design of crosslinked networks with hydroxyurethane linkages via bio‐based alkyl methacrylates and diamines

AbstractA hybrid methodology is used to combine the favorable properties of non‐isocyanate polyurethanes (NIPUs) in the side chains with poly(methacrylates) as the backbone into thermoset hybrid resins with hydroxyurethane linkages (HNIPU)s. Using NIPUs linkages avoids the use of toxic isocyanates in the poly(urethane) segments. The backbone is synthesized from cyclic carbonated copolymer templates derived from atom transfer radical polymerization (ATRP) of an alkyl methacrylate (C13MA with average side‐chain length of 13)/glycidyl methacrylate (GMA) mixtures (initial GMA mol fraction = 0.1–0.4). The resulting flexible resins with pendent epoxy functional groups were subsequently carbonated and then reacted with 1,10‐diaminodecane (90°C, 24 h) to form rigid side chains via hydroxyurethane linkages. Manipulating template functionality (2–11 urethane linkages out of 35 backbone units) yielded crosslinked networks with Young's moduli from 0.1 to 71.9 MPa while decreasing tensile elongation at break from 105% to 10%. Swelling ratios (SR) of the networks in tetrahydrofuran (THF) decrease as urethane linkage concentration increases, indicating tighter networks, consistent with the rheologically obtained molecular weight between crosslinks. Gel content indicated less than 15% of the networks are soluble in THF. The HNIPU networks derived show their ready tunability by simply changing the precursor functionality.

Immobilization of Acetylcholinesterase onto Pyrrole-containing Photocured Thermosets

Acetylcholinesterase (AChE; EC 3.1.1.7) is a group of enzymes that catalyzes the hydrolysis of the neurotransmitter acetylcholine (ACh) into choline and acetate. AChE inhibition is commonly utilized as a biomarker for pesticides. In membrane based AChE biosensors the enzyme immobilization onto an electrode surface is of prime importance. In previous studies, conducting polymers-based supports have been used for the immobilization of AChE. In this study, a novel immobilization platform was developed. The simultaneous polymerization of pyrrole and functional thiol/ene monomers was performed to prepare conductive thermosets. AchE was covalently immobilized onto the membranes through the epoxy functional groups. After the immobilization process, the optimal temperature increased to 50 °C, displaying a better thermal stability and the optimum pH was elevated to 8.5. The activity of the immobilized enzyme was tested in the presence of several metals, and it was found that Cu2+ ions caused a noticable inhibition. After 10 cycles, the immobilized enzyme retained 51% of its original activity. In accordance with our results; the durability and the stability of the immobilized enzyme were improved. In future studies, the method applied here can be used in the design of an AchE biosensor.

Molecular interfacial shearing creep behavior of carbon fiber/epoxy matrix interface under moisture condition

During the intended service-life, carbon fiber-reinforced polymer (CFRP) composite is inevitably exposed to moisture and external loading conditions. Here, molecular simulation is used to investigate the moisture effect on interfacial creep responses of carbon fiber/epoxy matrix interface subjected to sustained loading. The molecular model is constructed by bonding epoxy molecule on top of graphite sheets representing the fiber outer-layer. In wet case, water molecules are added inside interface, and graphite sheets are subjected to different shearing load levels to simulate external loadings. Compared with dry case, the threshold stress and energy barrier for the onset of creep failure decrease by 19.8–20.0% and 18.5%, respectively. Strain and stress evolution associated with configurational changes show that shearing deformation is larger and interfacial sliding occurs faster in wet case. It is found that water molecules aggregated near fiber surface and around epoxy functional groups interrupt the molecular interactions and degrade the bonding properties and mechanical responses of fiber/matrix interface, which accelerates the interfacial sliding and debonding process under shearing loading, and hence the interfacial resistance to shearing loading is significantly reduced in wet case. This study provides molecular insights into interfacial degradation under moisture and sustained loading conditions, which form the basis for predicting the interfacial degradation of CFRP composites during the intended service-life.

A theoretical study of the functionalized carbon dots surfaces binding with silver nanostructures

Density functional theory (DFT) calculations were carried out to evaluate the interaction of silver nanostructures on non-functionalized and functionalized carbon dots (Cdots) surfaces. Coronene and coronene with an epoxy functional group are used to model the Cdots surfaces and small size clusters of Agn (n = 1.0.3) are employed to represent the silver nanostructures. A theoretical study of the stability and structure of the composite Ag@Cdots material is performed. The essential role of oxygenated functional groups of Cdots functionalized surfaces to attach silver clusters is systematically evaluated with focus on the understanding of the mechanism intervening on the Cdots surfaces and silver nanostructures interaction. The electronic structure and charge distribution are analyzed. Additionally a bonding investigation is also developed as an attempt to characterize the most relevant bonds contributing to anchor silver nanostructures on Cdots surfaces.