The discovery of novel electrode materials based on two-dimensional (2D) structures is critical for alkali metal-ion batteries. Herein, we performed first-principles computations to investigate functionalized MXenes, Mo2BT2(T = O, S), which are also regarded as B-based MXenes, or named as MBenes, as potential anode materials for Li-ion batteries and beyond. The pristine and T-terminated Mo2BT2(T = O, S) monolayers reveal metallic character with higher electronic conductivity and are thermodynamically stable with an intrinsic dipole moment. Both Mo2BO2and Mo2BS2monolayers exhibit high theoretical Li/Na/K storage capacity and low ion diffusion barriers. These findings suggest that functionalized Mo2BT2(T = O, S) monolayers are promising for designing viable anode materials for high-performance alkali-ion batteries.

The interaction between the plant lipid transfer protein Pru p 3 and phytosphingosine was assessed using an atomic force microscope. Phytosphingosine was covalently immobilized on DeepTipTM probes and Pru p 3 on MicroDeckTM functionalized substrates. Single-molecular interaction events between both molecules were retrieved and classified and the distribution for each one of the identified types was calculated. A success rate of over 70% was found by comparing the number of specific Pru p 3-phytosphingosine interaction events with the total number of recorded curves. The analysis of the distribution established among the various types of curves was further pursued to distinguish between those curves that can mainly be used for assessing the recognition between phytosphingosine (sensor molecule) and Pru p 3 (target molecule) in the context of affinity atomic force microscopy, and those that entail details of the interaction and might be employed in the context of force spectroscopy. The successful application of these functionalized probes and substrates to the characterization of the low-intensity hydrophobic interaction characteristic of this system is a clear indication of the potential of exploiting this approach with an extremely wide range of different biological molecules of interest. The possibility of characterizing molecular assembly events with single-molecule resolution offers an advantageous procedure to plough into the field of molecular biomimetics.

A facile modification of a strontium-based MOF using oxalic acid was carried out to prepare MTSr-OX MOF, which was used as a potential substance for eliminating 152+154Eu radioisotopes. Various analytical techniques were used to characterize MTSr-OX-MOF. The prepared MOF had a rod-like structure with a BET surface area of 101.55 m2 g-1. Batch sorption experiments were used to investigate the sorption performance of MTSr-OX-MOF towards 152+154Eu radionuclides where different parameters like pH, contact time, initial 152+154Eu concentration, ionic strength, and temperature were scrutinized to determine the optimum conditions for 152+154Eu removal. MTSr-OX-MOF showed superior effectiveness in the elimination of 152+154Eu with a maximum sorption capacity of 234.72 mg g-1 at pH 3.5. Kinetics fitted with the pseudo-second-order model and the Langmuir model correctly described the sorption mechanism. The thermodynamic variables were carefully examined, demonstrating that the 152+154Eu sorption was endothermic as well as spontaneous. The MTSr-OX-MOF has been found to be a significantly more effective sorbent towards 152+154Eu than that of many other adsorbents. When applied to real active waste, MTSr-OX-MOF demonstrated excellent removal performance for a wide range of radionuclides. As a result, the MTSr-OX-MOF can be recognized as an attractive solution for the 152+154Eu purification from active waste.

Permselectivity of a membrane is central for the development of electrochemical energy storage devices with two redox couples, such as redox flow batteries (RFBs). In RFBs, Br3-/Br- couple is often used as a catholyte which can cross over to the anolyte, limiting the battery\'s lifetime. Naturally, the development of permselective membranes is essential to the success of RFBs since state-of-the-art perfluorosulfonic acid (PFSA) is too costly. This study investigates membranes of graphene oxide (GO), polyvinylpyrrolidone (PVP), and imidazole (Im) as binder and linker, respectively. The GO membranes are compared to a standard PFSA membrane in terms of ionic conductivity (Na+) and permselectivity (exclusion of Br-). The ionic conduction is evaluated from electrochemical impedance spectroscopy and the permselectivity from two-compartment diffusion cells in a four-electrode system. Our findings suggest that the GO membranes reach conductivity and permselectivity comparable with standard PFSA membranes.

The presence of high concentrations of metal ions in effluents resulting from industrial metal coatings is a well-known fact. Most of the time, such metal ions, once they reach the environment, significantly contribute to its degradation. Therefore, it is essential that the concentration of metal ions is reduced (as much as possible) before such effluents are discharged into the environment to minimize the negative impact on the quality of the ecosystems. Among all methods that can be used to reduce the concentration of metal ions, sorption is one of the most viable options due to its high efficiency and low cost. Moreover, due to the fact that many industrial wastes have sorbent properties, this method is in accordance with the principles of circular economy. Based on these considerations, in this study, mustard waste biomass (resulting from oil extraction) was functionalized with an industrial polymeric thiocarbamate (METALSORB) and used as a sorbent to remove Cu(II), Zn(II) and Co(II) ions from aqueous media. The best conditions for the functionalization of mustard waste biomass were found to be: mixing ratio biomass: METASORB = 1 g: 1.0 mL and a temperature of 30 °C. The experimental sorption capacities of functionalized sorbent (MET-MWB) were 0.42 mmol/g for Cu(II), 0.29 mmol/g for Zn(II) and 0.47 mmol/g for Co(II), which were obtained under the following conditions: pH of 5.0, 5.0 g sorbent/L and a temperature of 21 °C. The modeling of isotherms and kinetic curves as well as the analysis of the results obtained from desorption processes demonstrate the usefulness of this sorbent in the treatment of effluents contaminated with metal ions. In addition, tests on real wastewater samples highlight the potential of MET-MWB for large-scale applications.

In the field of biocatalysis, the implementation of sustainable processes such as enzyme immobilization or employment of environmentally friendly solvents, like Deep Eutectic Solvents (DESs) are of paramount importance. In this work, tyrosinase was extracted from fresh mushrooms and used in a carrier-free immobilization towards the preparation of both non-magnetic and magnetic cross-linked enzyme aggregates (CLEAs). The prepared biocatalyst was characterized and the biocatalytic and structural traits of free tyrosinase and tyrosinase magnetic CLEAs (mCLEAs) were evaluated in numerous DES aqueous solutions. The results showed that the nature and the concentration of the DESs used as co-solvents significantly affected the catalytic activity and stability of tyrosinase, while the immobilization enhanced the activity of the enzyme in comparison with the non-immobilized enzyme up to 3.6-fold. The biocatalyst retained the 100% of its initial activity after storage at -20 °C for 1 year and the 90% of its activity after 5 repeated cycles. Tyrosinase mCLEAs were further applied in the homogeneous modification of chitosan with caffeic acid in the presence of DES. The biocatalyst demonstrated great ability in the functionalization of chitosan with caffeic acid in the presence of 10% v/v DES [Bet:Gly (1:3)], enhancing the antioxidant activity of the films.

Boron nitride nanosheet (BNNS) and graphene oxide (GO) as a single filler can effectively improve the thermal conductivity of the composites, and the synergistic mechanism of BNNS and GO was investigated in this paper. In this study, BNNS was first surface-functionalized and the multi-sized (50 nm, 200 nm, 500 nm) modified BNNS (A-BN) were attached to GO through non-covalent bonding interactions to form a cross-linked structure. Then, A-BN and GO were used as thermal fillers and support material adsorption eutectic phase change materials (PCMs) to prepare composite phase change material (CPCM). Characterization results show that small-size A-BN was more likely to form dense thermal networks with good compatibility and interface connectivity between PCMs, A-BN, and GO, ensuring that PCMs can be stored in the network without leaking. When the size of the BNNS was greater than 200 nm, the advantage of thermal conductivity obtained by A-BN was no longer obvious, and the phase change behavior of CPCM was inhibited. In general, the prepared CPCM has the ideal thermal response and thermal stability, which is very suitable for energy storage and thermal management applications.

The heterobimetallic triple-decker complex [(Cp*Fe)(Cp\'\'\'Co)(μ,η5  : η4 -P5 )] (1) was functionalized by main group nucleophiles and subsequently electrophilically quenched or oxidized. Reacting 1 with group 14 nucleophiles revealed different organo-substituted P5 R middle-decks depending on the steric and electronic effects of the used alkali metal organyls (2: R=tBu; 3: R=Me). Further, with group 15 nucleophiles, the first structural characterized monosubstituted complexes with phosphanides could be obtained as P5 ligands containing exocyclic {PR2 } units (4: R=Cy, H; 5: R=Ph). These monoanionic complexes 2-5 were isolated and subsequent electrophilic quenching revealed novel types of neutral functionalized polyphosphorus complexes. These complexes bear formal chains of P5 R\'R\'\' (6: R\'=tBu, R\'=Me) in a 1,3-disubstitution pattern or P6 R\'R\'\'R\'\'\' units (7: R\'=Cy, R\'\'=H, R\'\'\'=Me; 8: R\'=Me, R\'\'=Ph, R\'\'\'=Me) in a 1,1,3-substitution as middle-decks stabilized by one {Cp\'\'\'Co} and one {Cp*Fe} fragment. One-electron oxidation of 2, 3 or 5 by AgBF4 gave access to paramagnetic triple-decker complexes bearing P5 R middle-decks in various coordination fashions (R=tBu (10), R=PPh2 (12)). Interestingly, for R=Me (11), a dimerization is observed revealing a diamagnetic tetranuclear cluster containing a unique dihydrofulvalene-type P10 R2 ligand. All complexes were characterized by crystallographic and spectroscopic methods (EPR, multinuclear NMR and mass spectrometry) and their electronic structures were elucidated by DFT calculations.

Results of a theoretical study devoted to comparing NLO (non-linear optics) responses of derivatives of tetracene, isochrysene, and pyrene are reported. The static hyperpolarizability β, the dipole moment μ, the HOMO and LUMO orbitals, and their energy gap were calculated using the CAM-B3LYP density functional combined with the cc-pVDZ basis set. The para-disubstituted NO2-tetracene-N(CH3)2 has the highest NLO response, which is related to a large intramolecular charge transfer. Adding vinyl groups to the para-disubstituted NO2-tetracene-N(CH3)2 results in an increase in the NLO responses. We further investigated the effect of the intercalation of various push-pull molecules inside an armchair single-walled carbon nanotube. The intercalation leads to increased NLO responses, something that depends critically on the position of the guest molecule and/or on functionalization of the nanotube by donor and attractor groups.

Polyester-based scaffolds are of research interest for the regeneration of a wide spectrum of tissues. However, there is a need to improve scaffold wettability and introduce bioactivity. Surface modification is a widely studied approach for improving scaffold performance and maintaining appropriate bulk properties. In this study, three methods to functionalize the surface of the poly(lactide-co-ε-caprolactone) PLCL fibres using gelatin immobilisation were compared. Hydrolysis, oxygen plasma treatment, and aminolysis were chosen as activation methods to introduce carboxyl (-COOH) and amino (-NH2) functional groups on the surface before gelatin immobilisation. To covalently attach the gelatin, carbodiimide coupling was chosen for hydrolysed and plasma-treated materials, and glutaraldehyde crosslinking was used in the case of the aminolysed samples. Materials after physical entrapment of gelatin and immobilisation using carbodiimide coupling without previous activation were prepared as controls. The difference in gelatin amount on the surface, impact on the fibres morphology, molecular weight, and mechanical properties were observed depending on the type of modification and applied parameters of activation. It was shown that hydrolysis influences the surface of the material the most, whereas plasma treatment and aminolysis have an effect on the whole volume of the material. Despite this difference, bulk mechanical properties were affected for all the approaches. All materials were completely hydrophilic after functionalization. Cytotoxicity was not recognized for any of the samples. Gelatin immobilisation resulted in improved L929 cell morphology with the best effect for samples activated with hydrolysis and plasma treatment. Our study indicates that the use of any surface activation method should be limited to the lowest concentration/reaction time that enables subsequent satisfactory functionalization and the decision should be based on a specific function that the final scaffold material has to perform.