High Capacity Research Articles

2D-on-2D Al-Doped NiCo LDH Nanosheet Arrays for Fabricating High-Energy-Density, Wide Voltage Window, and Ultralong-Lifespan Supercapacitors.

Battery-type electrode materials with high capacity, wide potential windows, and good cyclic stability are crucial to breaking through energy storage limitations and achieving high energy density. Herein, a novel 2D-on-2D Al-doped NiCo layered double hydroxide (NiCoAlx LDH) nanosheet arrays with high-mass-loading are grown on a carbon cloth (CC) substrate via a two-step hydro/solvothermal deposition strategy, and the effect of Al doping is employed to modify the deposition behavior, hierarchical morphology, phase stability, and multi-metallic synergistic effect. The optimized NiCoAl0.1 LDH electrode exhibits capacities of 5.43, 6.52, and 7.25 C cm-2 (9.87, 10.88, and 11.15 F cm-2) under 0-0.55, 0-0.60, and 0-0.65V potential windows, respectively, illustrating clearly the importance of the wide potential window. The differentiated deposition strategy reduces the leaching level of Al3+ cations in alkaline solutions, ensuring excellent cyclic performance (108% capacity retention after 40000 cycles). The as-assembled NiCoAl0.1 LDH//activated carbon cloth (ACC) hybrid supercapacitor delivers 3.11 C cm-2 at 0-2.0V, a large energy density of 0.84 mWh cm-2 at a power density of 10.00mW cm-2, and excellent cyclic stability with ≈135% capacity retention after 150000 cycles.

Thickness Variation of Conductive Polymer Coatings on Si Anodes for the Improved Cycling Stability in Full Pouch Cells.

Si-dominant anodes for Li-ion batteries provide very high gravimetric and volumetric capacity but suffer from low cycling stability due to an unstable solid electrolyte interphase (SEI). In this work, we improved the cycling performance of Si/NCM pouch cells by coating the Si anodes with the conductive polymer poly(3,4-ethylenedioxythiophene) (PEDOT) prior to cell assembly via an electropolymerization process. The thicknesses of the PEDOT coatings could be adjusted by a facile process parameter variation. Glow-discharge optical emission spectroscopy was used to determine the coating thicknesses on the electrodes prior to the cell assembly. During electrochemical testing, improvements were observed closely linked to the PEDOT coating thickness. Specifically, thinner PEDOT coatings exhibited a higher capacity retention and lower internal resistance in the corresponding pouch cells. For the thinnest coatings, the cell lifetime was 18% higher compared to that of uncoated Si anodes. Postmortem analyses via X-ray photoelectron spectroscopy and cross-sectional scanning electron microscopy revealed a better-maintained microstructure and a chemically different SEI for the PEDOT-coated anodes.

Self-Limiting Phase Transition Enabling Reversible Overstoichiometric Li Storage in Ni-Rich Cathodes.

Ni-rich cathodes are some of the most promising candidates for advanced lithium-ion batteries, but their available capacities have been stagnant due to the intrinsic Li+ storage sites. Extending the voltage window down can induce the phase transition from O3 to 1T of LiNiO2-derived cathodes to accommodate excess Li+ and dramatically increase the capacity. By setting the discharge cutoff voltage of LiNi0.6Co0.2Mn0.2O2 to 1.4 V, we can reach an extremely high capacity of 393 mAh g-1 and an energy density of 1070 Wh kg-1 here. However, the phase transition causes fast capacity decay and related structural evolution is rarely understood, hindering the utilization of this feature. We find that the overlithiated phase transition is self-limiting, which will transform into solid-solution reaction with cycling and make the cathode degradation slow down. This is attributed to the migration of abundant transition metal ions into lithium layers induced by the overlithiation, allowing the intercalation of overstoichiometric Li+ into the crystal without the O3 framework change. Based on this, the wide-potential cycling stability is further improved via a facile charge-discharge protocol. This work provides deep insight into the overstoichiometric Li+ storage behaviors in conventional layered cathodes and opens a new avenue toward high-energy batteries.

Tailoring Practical Solid Electrolyte Composites Containing Ferroelectric Ceramic Nanofibers and All-Trans Block Copolymers for All-Solid-State Lithium Metal Batteries.

Ion transport efficiency, the key to determining the cycling stability and rate capability of all-solid-state lithium metal batteries (ASSLMBs), is constrained by ionic conductivity and Li+-migration ability across the multicomponent phases and interfaces in ASSLMBs. Here, we report a robust strategy for the large-scale fabrication of a practical solid electrolyte composite with high-throughput linear Li+-transport channels by compositing an all-trans block copolymer PVDF-b-PTFE matrix with ferroelectric BaTiO3-TiO2 nanofiber films. The electrolyte shows a sustainable electromechanical-coupled deformability that enables the rapid dissociation of anions with Li+ to create more movable Li+ ions and spontaneously transform the battery internal strain into Li+-ion migration kinetic energy. The ceramic framework homogenizes the interfacial potential with electrodes, endowing the electrolyte with a high conductivity of 0.782 mS·cm-1 and stable ion transport ability in ASSLMBs at room temperature. The batteries of LiFePO4/Li can stably cycle 1000 times at 0.5 C with a high capacity retention of 96.1%, and Ah-grade pouch or high-voltage Li(Ni0.8Mn0.1Co0.1)O2/Li batteries also exhibit excellent rate capability and cycling performance.

Trace Selenium Doping for Improving the Reaction Kinetics of ZnS Cathode for Aqueous Zn-S Batteries.

Aqueous Zinc-sulfur (Zn-S) batteries are promising for the field of energy storage due to their low cost, high theoretical capacity, and safety. However, the large volume expansion and the inherently poor conductivity of sulfur would result in electrode cracking and sluggish reaction kinetics, limiting the practical application of Zn-S batteries. Herein, commercial zinc sulfide (ZnS) is employed instead of S as cathode and proposed a doping modification strategy to solve the above problems. The designed ZnS0.93Se0.07 cathode shows good cycle stability and much-improved reaction kinetics, which is due to the smaller bandgap of ZnS0.93Se0.07 (1.40eV) compared to ZnS (1.86eV). As a result, the obtained ZnS0.93Se0.07 cathode exhibits a high specific capacity of 552 mAh g-1 (1672.6 mAh g-1 based on S) at 0.1 A g-1 and 330 mAh g-1 (1000 mAh g-1 based on S) at 2 A g-1. Moreover, the ZnS0.93Se0.07 cathode can provide a high areal capacity of 3.8 mAh cm-2 at a high mass loading of 10mg cm-2 and limited electrolyte (4µL mg-1). This work provides a simple and effective cathode modification strategy, which is conducive to promoting the practical application of Zn-S batteries.

Effect of Vinyl Acetate, Glass Fibers Contents, and Buffer Space on EVA's Mechanical Property and Shock Absorption Ability.

The aim of the study was to evaluate the mechanical properties and impact absorption capacity of prototype materials comprising ethylene vinyl acetate (EVA) of different hardness reinforced using different amounts of glass fibers (GFs), considering a buffer space. Six prototype materials were made by adding E-GFs (5 and 10 wt%) to EVA with vinyl acetate (VA) contents of 9.4 wt% ("hard" or HA) and 27.5 wt% ("soft" or SO). Durometer hardness and tensile strength tests were performed to evaluate the mechanical properties of the materials. Moreover, an impact test was conducted using a customized pendulum impact tester to assess the impact absorption capacity (with or without a buffer space) of the specimens. The mechanical properties of the prototypes, namely, durometer hardness, Young's modulus, and tensile strength, were significantly higher in the HA group than in the SO group, regardless of the presence or added amount of GFs. The addition of GFs, particularly in a large amount (10 wt%), significantly increased these values. In terms of the impact absorption capacity, the original hardness of the EVA material, that is, its VA content, had a more substantial effect than the presence or absence of GFs and the added amount of GFs. Interestingly, the HA specimens with the buffer space exhibited significantly higher impact absorption capacities than the SO specimens. Meanwhile, the SO specimens without the buffer space exhibited significantly higher impact absorption capacities than the HA specimens. Moreover, regardless of the sample material and impact distance, the buffer space significantly improved impact absorption. In particular, with the buffer space, the impact absorption capacity increased with the added amount of GFs. The basic mechanical properties, including durometer hardness, Young's modulus, and tensile strength, of the EVA prototype were significantly increased by reducing the amount of VA regardless of the presence or added amount of GFs. Adding GFs, particularly in large amounts, significantly increased the values of aforementioned mechanical properties. Impact absorption was significantly affected by the hardness of the original EVA material and enhanced by the addition of the buffer space. The HA specimen had a high shock absorption capacity with the buffer space, and the SO specimen had a high shock absorption capacity without the buffer space. With the buffer space, impact absorption improved with the amount of added GFs.

N-Doping-Induced Amorphization for Achieving Ultrastable Aqueous Zinc-Ion Batteries.

Vanadium-based oxides, known for their high capacity and low cost, have garnered significant attention as promising cathode candidates in aqueous zinc-ion batteries. Nonetheless, their poor rate performance and limited durability in aqueous electrolytes present a challenge to the realistic implementation of vanadium-based aqueous zinc-ion batteries. Here, we synthesized nitrogen-doped V2O3@C (N-V2O3@N-C) via ammonia treatment of V2O3@C derived from vanadium-based metal-organic framework (V-MOF), aiming to achieve outstanding rate and cycling performance. The N-V2O3@N-C electrode exhibits notable in situ self-transformation into an amorphous state. Density functional theory calculations reveal that the distorted N-V2O3 structure and uneven charge distribution result in the creation of an amorphous state. As expected, Zn/N-V2O3@N-C aqueous zinc-ion batteries can achieve remarkable specific capacity (349.0 mAh g-1 at 0.1 A g-1), along with impressive rate performance, showcasing a capacity of 253.5 mAh g-1 at 5 A g-1 and exceptional durability at 5 A g-1 (96.4% after 1350 cycles). The employed induced amorphization approach offers novel perspectives for designing high-performance cathodes that exhibit both sturdy structures and extended cycling lifespans.

Mechanical characteristics of auxetic composite honeycomb sandwich structure under bending

Auxetic honeycomb sandwich structures (AHS) composed of a single material generally exhibit comparatively lower energy absorption (EA) and platform stress, as compared to traditional non-auxetic sandwich structures (TNS). To address this limitation, the present study examines the use of aluminum foam (AF) as a filling material in the re-entrant honeycomb sandwich structure (RS). Filling the AHS with AF greatly enhances both the EA and platform stress in comparison to filling the TNS with AF, while the auxetic composite honeycomb sandwich structure effectively addresses interface delamination observed in traditional non-auxetic composite sandwich structures. Subsequently, the positive–negative Poisson’s ratio coupling designs are proposed to strengthen the mechanical features of a single honeycomb sandwich structure. The analysis results show that the coupling structure optimizes the mechanical properties by leveraging the high bearing capacity of the hexagonal honeycomb and the great interaction between the re-entrant honeycomb and the filling material. In contrast with traditional non-auxetic sandwich structures, the proposed auxetic composite honeycomb sandwich structures demonstrate superior EA and platform stress performance, suggesting their immense potential for utilization in protective engineering.

Open-Framework Vanadate as Efficient Ion Exchanger for Uranyl Removal.

The elimination of uranium from radioactive wastewater is crucial for the safe management and operation of environmental remediation. Here, we present a layered vanadate with high acid/base stability, [Me2NH2]V3O7, as an excellent ion exchanger capturing uranyl from highly complex aqueous solutions. The material possesses an indirect band gap, ferromagnetic characteristic and a flower-like morphology comprising parallel nanosheets. The layered structure of [Me2NH2]V3O7 is predominantly upheld by the H-bond interaction between anionic framework [V3O7]nn- and intercalated [Me2NH2]+. The [Me2NH2]+ within [Me2NH2]V3O7 can be readily exchanged with UO22+. [Me2NH2]V3O7 exhibits high exchange capacity (qm = 176.19 mg/g), fast kinetics (within 15 min), high removal efficiencies (>99%), and good selectivity against an excess of interfering ions. It also displays activity for UO22+ ion exchange over a wide pH range (2.00-7.12). More importantly, [Me2NH2]V3O7 has the capability to effectively remove low-concentration uranium, yielding a residual U concentration of 13 ppb, which falls below the EPA-defined acceptable limit of 30 ppb in typical drinking water. [Me2NH2]V3O7 can also efficiently separate UO22+ from Cs+ or Sr2+ achieving the highest separation factors (SFU/Cs of 589 and SFU/Sr of 227) to date. The BOMD and DFT calculations reveal that the driving force of ion exchange is dominated by the interaction between UO22+ and [V3O7]nn-, whereas the ion exchange rate is influenced by the mobility of UO22+ and [Me2NH2]+. Our experimental findings indicate that [Me2NH2]V3O7 can be considered as a promising uranium scavenger for environmental remediation. Additionally, the simulation results provide valuable mechanistic interpretations for ion exchange and serve as a reference for designing novel ion exchangers.

Industrial-scale Hard Carbon Designed to Regulate Electrochemical Polarization for Fast Sodium Storage.

Given the merits of abundant resource, low cost and high electrochemical activity, hard carbons have been regarded as one of the most commercializable anode material for sodium-ion batteries (SIBs). However, poor rate capability is one of the main obstacles that severely hinder its further development. In addition, the relationships between preparation method, material structure and electrochemical performance have not been clearly elaborated. Herein, a simple but effective strategy is proposed to accurately construct the multiple structural features in hard carbon via adjusting the components of precursors. Through detailed physical characterization of the hard carbons derived from different regulation steps, and further combined with in-situ Raman and galvanostatic intermittent titration technique (GITT) analysis, the network of multiple relationships between preparation method, microstructure, sodium storage behavior and electrochemical performance have been successfully established. Simultaneously, exceptional rate capability about 108.8 mAh g-1 at 8 A g-1 have been achieved from RHC sample with high reversible capacity and desirable initial Coulombic efficiency (ICE). Additionally, the practical applications can be extended to cylindrical batterywith excellent cycle behaviors. Such facile approach can provide guidance for large-scale production of high-performance hard carbons and provides the possibility of building practical SIBs with high energy density and durability.

Robust Optical Physical Unclonable Function Based on Total Internal Reflection for Portable Authentication.

Physical unclonable functions (PUFs) utilize uncontrollable manufacturing randomness to yield cryptographic primitives. Currently, the fabrication of the most generally employed optical PUFs mainly depends on fluorescent, Raman, or plasmonic materials, which suffer inherent robustness issues. Herein, we construct an optical PUF with high environmental stability via total internal reflection (TIR-PUF) perturbed by randomly distributed polymer microspheres. The response image is transformed into encoded keys via an iterative binning procedure. The concentration of the polymer solution is optimized to debias the bit nonuniformity and maximize encoding capacity. The constructed TIR-PUF shows significantly high encoding capacity (2370) and markedly low total authentication error probability (1.614 × 10-23). The intra-Hamming distance is as low as 0.068, indicating the excellent readout reliability of TIR-PUF. The environmental stability of TIR-PUF has demonstrated promising results under a range of challenging conditions such as ultrasonic washing, high temperature, ultraviolet irradiation, and severe chemical environments. Moreover, the challenge-response pairs of our TIR-PUFs are demonstrated on an authentication system with low-power dissipation, lightweight components, and wireless imaging capture, rendering the possibility of portable authentication for practical applications.

A Validated Chiral Chromatography Method for Enantiomeric Separation of Pomalidomide in Human Plasma.

In the present work, new chiral stationary phase high-performance liquid chromatography (CSP-HPLC) method was established and validated for the quantification of pomalidomide (PMD) enantiomers in human plasma. The chromatographic enantiomeric separation was achieved on a Daicel-CSP, Chiralpack IA 4.6 × 250mm, 5μm; because of its advantages of high degree of retention, high resolution capacity, better reproducibility, ability to produce lower back pressure and low degree of tailing. The mobile phase was maintained as methanol: glacial acetic acid (499.50ml:50μL). Ultraviolet wavelength for detection was 220nm. PMD enantiomer-I and enantiomer-II were separated at 8.83 and 15.34min, respectively. Limit of detection and limit of quantification for each enantiomer and the calibration curve of standard PMD was linear in range between 10-5,000ngmL-1. The method was validated according to The International Council for Harmonisation of Technical Requirements of Pharmaceuticals for Human Use (ICH(Q2R1)) specific guidelines. We found no interference peak with PMD chromatogram obtained. This is a simple, reliable and specific method for detection and quantification of enantiomer of PMD in human plasma sample.

Design of a new nanocomposite based on Keggin-type [ZnW12O40]6− anionic cluster anchored on NiZn2O4 ceramics as a promising material towards the electrocatalytic hydrogen storage

Extensive research efforts have been dedicated to developing electrode materials with high capacity to address the increasing complexities arising from the energy crisis. Herein, a new nanocomposite was synthesized via the sol–gel method by immobilizing K6ZnW12O40 within the surface of NiZn2O4. ZnW12O40@NiZn2O4 was characterized by FT-IR, UV–Vis, XRD, SEM, EDX, BET, and TGA-DTG methods. The electrochemical characteristics of the materials were examined using cyclic voltammogram (CV) and charge–discharge chronopotentiometry (CHP) techniques. Multiple factors affecting the hydrogen storage capacity, including current density (j), surface area of the copper foam, and the consequences of repeated cycles of hydrogen adsorption–desorption were evaluated. The initial cycle led to an impressive hydrogen discharge capability of 340 mAh/g, which subsequently increased to 900 mAh/g after 20 cycles with a current density of 2 mA in 6.0 M KOH medium. The surface area and the electrocatalytic characteristics of the nanoparticles contribute to facilitate the formation of electrons and provide good diffusion channels for the movement of electrolyte ions throughout the charge–discharge procedure.

Minimization of dispersion and non-linear effects in WDM based long-haul high capacity optical communication systems

Minimization of dispersion and non-linear effects in WDM based long-haul high capacity optical communication systems

Relay-Type Catalysis by a Dual-Metal Single-Atom System in a Waste Biomass Derivative Host for High-Rate and Durable Li-S Batteries.

An environmental-friendly and sustainable carbon-based host is one of the most competitive strategies for achieving high loading and practicality of Li-S batteries. However, the polysulfide conversion reaction kinetics is still limited by the nonuniform or monofunctional catalyst configuration in the carbon host. In this work, we propose a catalysis mode based on "relay-type" co-operation by adjacent dual-metal single atoms for high-rate and durable Li-S batteries. A discarded sericin fabric-derived porous N-doped carbon with a stacked schistose structure is prepared as the high-loading sulfur (84 wt %) host by a facile ionothermal method, which further enables the uniform anchoring of Fe/Co dual-metal single atoms. This multifunctional host enables superior lithiophilic-sulfiphilic and electrocatalytic capabilities contributed by the "relay-type" single-atom modulation effects on different conversion stages of liquid polysulfides and solid Li2S2/Li2S, leading to the suppression of the "shuttle effect", alleviation of nucleation and decomposition barriers of Li2Sx, and acceleration of polysulfide conversion kinetics. The corresponding Li-S batteries exhibit a high specific capacity of 1399.0 mA h g-1, high-rate performance up to 10 C, and excellent cycling stability over 1000 cycles. They can also endure the high sulfur loading of 8.5 mg cm-2 and the lean electrolyte condition and yield an areal capacity as high as 8.6 mA h cm-2. This work evidentially demonstrates the potential of waste biomass reutilization coupled with the design of a single-atom system for practical Li-S batteries with high energy density.

Amorphous lithiophilic cobalt‐boride@rGO interlayer for dendrite‐free and highly stable lithium metal batteries

AbstractLithium metal batteries (LMBs) are recognized to be crucial for secondary battery technology targeting electric vehicles and portable electronic devices. However, the undesirable growth of lithium dendrites would result in reduced capacity, short‐circuit, and overheating, seriously hindering the practical applications of LMBs. To address this issue, a neoteric lithiophilic interlayer on a commercial polypropylene separator is presented for the first time, which is constructed by amorphous CoB nanoparticles decorated reduced graphene oxide nanosheets (CoB@rGO). Density Functional Theory calculations and experimental analysis reveal remarkable lithiophilicity features for CoB@rGO and provide multiple Li deposition sites and improved electrolyte wettability, which facilitates the formation of durable solid electrolyte interphase (SEI), reduces side reactions, and improves Li+ flux regulation for long‐term cycling stability in LMBs. Taking advantage of these merits, the symmetric Li//Li cell with CoB@rGO/PP separator exhibits stable cycling for up to 1600 h at 1 mA cm−2 with 1 mAh cm−2. Employed with CoB@rGO separator, the Li//LiFePO4 full cell with a high LiFePO4 loading of 11 mg cm−2 delivers a high initial specific capacity of 115.3 mAh g−1 and a low decay rate of 0.08% per cycle after 200 cycles even at a high rate of 2C.

Isomeric Porous Cu(I) Triazolate Frameworks Showing Periodic and Aperiodic Flexibility for Efficient CO Separation.

Guest-induced (crystal-to-crystal) transformation, i.e., periodic flexibility, is a typical feature of molecule-based crystalline porous materials, but its role for adsorptive separation is controversial. On the other hand, aperiodic flexibility is rarely studied. This work reports a pair of isomeric Cu(I) triazolate frameworks, namely, α-[Cu(fetz)] (MAF-2Fa) and β-[Cu(fetz)] (MAF-2Fb), which show typical periodic and aperiodic flexibility for CO chemical adsorption, respectively. Quantitative mixture breakthrough experiments show that, while MAF-2Fa exhibits high adsorption capacity at high pressures but negligible adsorption below the threshold pressure and with leakage concentrations of 3-8%, MAF-2Fb exhibits relatively low adsorption capacity at high pressures but no leakage (residual CO concentration <1 ppb). Tandem connection of MAF-2Fa and MAF-2Fb can combine their advantages of high CO adsorption capacities at high and low pressures, respectively. MAF-2Fa and MAF-2Fb can both keep the separation performances unchanged at high relative humidities, but only MAF-2Fb shows a unique coadsorption behavior at a relative humidity of 82%, which can be used to improve purification performances.

Performance analysis of an underwater wireless optical communication link with Lommel beam

Abstract In order to mitigate the stochastic interference of underwater channels and improve the quality of underwater communication systems, it is essential to study the performance of the underwater wireless optical communication (UWOC) links utilizing vortex beams with unique attributes. In this paper, the analytical formulae for the bit error rate (BER) and the average capacity of the UWOC link with diffraction-free Lommel beam are derived under the Rytov theory. Simulation results demonstrate that the system with a long wavelength, a high system signal-to-noise ratio(SNR), a small asymmetric parameter and receiving aperture diameter achieves a high average capacity and a low BER. Furthermore, in the underwater channel with a larger kinetic energy dissipation rate per unit mass of fluid and inner scale, a smaller mean-squared temperature dissipation rate, temperature salinity contribution ratio and transmission distance, the performance of the communication link can be improved. Meanwhile, it is found that the performance of the link with carrier Lommel beam are less sensitive to the topological charge, the scaling factor of the beam and the turbulent outer scale. These findings provide theoretical support for the design and implementation of an UWOC link utilizing the Lommel beam.

Pore Fractal Characteristics between Marine and Marine–Continental Transitional Black Shales: A Case Study of Niutitang Formation and Longtan Formation

Marine shales from the Niutitang Formation and marine–continental transitional shales from the Longtan Formation are two sets of extremely important hydrocarbon source rocks in South China. In order to quantitatively compare the pore complexity characteristics between marine and marine–continental transitional shales, the shale and kerogen of the Niutitang Formation and the Longtan Formation are taken as our research subjects. Based on organic petrology, geochemistry, and low-temperature gas adsorption analyses, the fractal dimension of their pores is calculated by the Frenkel–Halsey–Hill (FHH) and Sierpinski models, and the influences of total organic carbon (TOC), vitrinite reflectance (Ro), and mineral composition on the pore fractals of the shale and kerogen are discussed. Our results show the following: (1) Marine shale predominantly has wedge-shaped and slit pores, while marine–continental transitional shale has inkpot-shaped and slit pores. (2) Cylindrical pores are common in organic matter of both shale types, with marine shale having a greater gas storage space (CRV) from organic matter pores, while marine–continental transitional shale relies more on inorganic pores, especially interlayer clay mineral pores, for gas storage due to their large specific surface area and high adsorption capacity (CRA). (3) The fractal characteristics of marine and marine–continental transitional shale pores are influenced differently. In marine shale, TOC positively correlates with fractal dimensions, while in marine–continental shale, Ro and clay minerals have a stronger influence. Ro is the primary factor affecting organic matter pore complexity. (4) Our two pore fractal models show that the complexity of the shale in the Longtan Formation surpasses that of the shale in the Niutitang Formation, and type I kerogen has more complex organic matter pores than type III, aiding in evaluating pore connectivity and flow effectiveness in shale reservoirs.

Computational assessment of the use of graphene-based nanosheets as PtII chemotherapeutics delivery systems.

Graphene is the newest form of elemental carbon and it is becoming rapidly a potential candidate in the framework of nano-bio research. Many reports confirm the successful use of graphene-based materials as carriers of anticancer drugs having relatively high loading capacities compared with other nanocarriers. Here, the outcomes of a systematic study of the adsorption behavior of FDA approved PtII drugs cisplatin, oxaliplatin, and carboplatin on surface models of pristine, holey, and nitrogen-doped holey graphene are reported. DFT investigations in water solvent have been carried out considering several initial orientations of the drugs with respect to the surfaces. Adsorption free energies, calculated including basis set superposition error (BSSE) corrections, result to be significantly negative for many of the drug@carrier adducts indicating that tested layers could be used as potential carriers for the delivery of anticancer PtII drugs. The reduced density gradient (RDG) analysis allows to show that many kinds of non-covalent interactions, including canonical H-bond, are responsible for the stabilization of the formed adducts.