Exploring the anodic performance of ScSeS and TiSeS monolayers of modified transition metal dichalcogenides for Mg ion batteries via DFT calculations.

Due to the significant ambient abundance of magnesium metal and the divalent nature of the magnesium ion, rechargeable magnesium-ion batteries are a strong candidate to fulfill the forthcoming demands for electrical energy storage in both extensive mobile and stationary applications. Transition metal dichalcogenides (TMDs) are still regarded as newcomers within the realm of 2D nanomaterials, particularly in the context of their applications in energy storage. Here, we report a DFT-based analysis on TMDs as anode materials in Mg ion batteries using the GGA-PBE exchange-correlation functional. This study investigates the structural, electronic and adsorption behavior of ScSeS and TiSeS nanosheets. All predicted TMDs adsorbed Mg-atoms with favorable adsorption energy (Eads) without any noticeable structural distortion, exhibiting good structural stability. For three distinct adsorption sites, top of the transition metal (Sc, Ti), Se and S, the Eads are calculated as -3.74 eV, -3.62 eV, -3.40 eV and -1.23 eV, -1.38 eV, -0.91 eV, which indicates that Eads is higher when the Mg ion is adsorbed at the Sc and Se atomic sites, respectively. The Eads for ScSeS are almost two times the Eads for TiSeS. In the band structure, it is seen that for both ScSeS and TiSeS, the conduction band crosses the Fermi level, which implies the metallic behavior of the nanosheets. Furthermore, they show a maximum theoretical specific capacity of about 686.18 mA h g-1 and 546.63 mA h g-1, which is almost two times higher than that of the bulk graphite anode material. The average open circuit voltages are calculated as 0.43 V and 0.11 V for ScSeS and TiSeS, respectively.

Investigation of the adsorption behavior of the anti-cancer drug hydroxyurea on the graphene, BN, AlN, and GaN nanosheets and their doped structures via DFT and COSMO calculations.

To reduce the direct side effects of chemotherapy, researchers are trying to establish a new approach of a drug-delivery system using nanomaterials. In this study, we investigated graphene and its derivative nanomaterials for their favorable adsorption behavior with the anti-cancer drug hydroxyurea (HU) using DFT calculations. Initially, different pristine and doped graphene and its derivatives were taken into consideration as HU drug carriers. Among them, AlN, GaN, GaN-doped AlN, and AlN-doped GaN nanosheets exhibited favorable adsorption behavior with HU. The HU adsorbed on these four nanosheets with adsorption energies of -0.92, -0.75, -0.83, and -0.69 eV, transferring 0.16, 0.032, 0.108, and 0.230 e charges to the nanosheets, respectively, in air medium. In water solvent media, these four nanosheets interacted with HU by -0.56, -0.45, -0.58, and -0.56 eV by accepting a significant amount of charge of about 0.125, 0.128, 0.192, and 0.126 e from HU. The dipole moment and COSMO analysis also indicated that these nanosheets, except for GaN-doped AlN, show high asymmetricity and solubility in water solvent media due to the increased values of the dipole moment by two or three times after the adsorption of the HU drug. Quantum molecular descriptors also suggest that the sensitivity and reactivity of the nanosheets are enhanced during the interaction with HU. Therefore, these nanosheets can be used as anti-cancer drug carriers.

Tuning the electrochemical behavior of graphene oxide and reduced graphene oxide via doping hexagonal BN for high capacity negative electrodes for Li and Na ion batteries.

Inspired by the recently synthesized hexagonal boron nitride (h-BN) doped graphene, density functional theory (DFT) calculations were performed to evaluate the anodic properties of BN doped graphene (BN-G), graphene oxide (BN-GO) and reduced graphene oxide (BN-rGO) for Li/Na ion batteries (LIBs/NIBs). Our proposed materials show a semiconducting character with band gaps of 1.4, 0.67 and 0.45 eV for BN-G, BN-GO and BN-rGO, respectively. Among the three nanosheets, BN-rGO shows strong interaction behavior with Li/Na whereby the defected site exhibits high reactivity compared to the other adsorption sites. The adsorption energies are found to be about -4.72/-4.10 eV for Li/Na at the defected site, which are consecutively 3 and 2 times stronger than the adsorption energies of BN-G and BN-GO. It is predicted by partial density of states (PDOS) and band structure analysis that the nanosheets will exhibit metallic behavior through the adsorption process. Relatively low diffusion barriers are found to be about 0.47 and 0.22 eV when Li and Na moved from one adsorption site to another nearby adsorption site on BN-rGO. Among them, BN-rGO shows a high specific capacity, about 1583 and 1319 mA h g-1 for LIBs and NIBs. Therefore, the suitable adsorption energy with metallic behavior of the nanosheet combined with the high specific capacity confirm that BN-rGO is a promising anode candidate for Li/Na ion batteries.

Exploring the adsorption ability with sensitivity and reactivity of C12-B6N6, C12-Al6N6, and B6N6-Al6N6 heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis.

The DFT study on the adsorption behaviour of the C24, B12N12, and Al12N12 nanocages and their heteronanocages towards the anticancer drug cisplatin (CP) was performed in gas and water media. Among the three pristine nanocages, Al12N12 exhibited high adsorption energy ranging from -1.98 to -1.63 eV in the gas phase and -1.47 to -1.39 eV in water media. However, their heterostructures C12-Al6N6 and B6N6-Al6N6 showed higher interaction energies (-2.22 eV and -2.14 eV for C12-Al6N6 and B6N6-Al6N6) with a significant amount of charge transfer. Noteworthy variations in electronic properties were confirmed by FMO analysis and DOS spectra analysis after the adsorption of the cisplatin drug on B12N12 and B6N6-Al6N6 nanocages. Furthermore, an analysis of quantum molecular descriptors unveiled salient decrement in global hardness and increments in electrophilicity index and global softness occurred after the adsorption of CP on B12N12 and B6N6-Al6N6. On the other hand, the above-mentioned fluctuations are not so noteworthy in the case of the adsorption of CP on Al12N12, C12-B6N6, and C12-Al6N6. Concededly, energy calculation, FMO analysis, ESP map, DOS spectra, quantum molecular descriptors, dipole moment, COSMO surface analysis, QTAIM analysis, and work function analysis predict that B12N12 and B6N6-Al6N6 nanocages exhibit high sensitivity towards CP drug molecules.

Surface adsorption of nitrosourea on pristine and doped (Al, Ga and In) boron nitride nanosheets as anticancer drug carriers: the DFT and COSMO insights.

To minimize the side effects of chemotherapeutic drugs and enhance the effectiveness of cancer treatment, it is necessary to find a suitable drug delivery carrier for anticancer drugs. Recently nanomaterials are extensively being studied as drug vehicles and transport drugs in tumor cells. Using DFT calculations, the adsorption behavior with electronic sensitivity and reactivity of pristine and doped (Al, Ga and In)-BNNS towards the nitrosourea (NU) drug has been investigated in gas as well as water media. Our calculations showed that the NU drug is physically adsorbed on the pristine BNNS with -0.49 and -0.26 eV by transferring little amount of charge of about 0.033e and 0.046e in gas and water media in the most stable complex. But after replacing one of the central B atoms with an Al or Ga or In atom, the sensitivity of the doped BNNS remarkably enhances towards the NU drug molecules. The NU drug prefers to be chemically adsorbed on the BN(Al)NS, BN(Ga)NS and BN(In)NS by -1.28, -1.58 and -3.06 eV in the gas phase and -1.34, -1.23 and -3.65 eV in water media in the most stable complexes respectively. The large destabilization of LUMO energies after the adsorption of the NU drug on the BN(Al)NS, BN(Ga)NS and BN(In)NS significantly reduces their E g from 4.37 to 0.69, 4.37 to 1.04 and 4.33 to 0.66 eV in the S1 complex respectively. The reduction of E g of doped BNNS by the NU drug greatly enhances the electrical conductivity which can be converted to an electrical signal. Therefore, this doped BNNS can be used as a fascinating electronic sensor for the detection of NU drug molecules. Furthermore the work function of the doped BNNS was largely affected by the NU drug adsorption about 47.3%, 39.3% and 40.4% in the gas phase and 41.3%, 36.6% and 31.6% in water media in the S1 complex of NU/BN(Al)NS, NU/BN(Ga)NS and NU/BN(In)NS respectively. Thus, the doped BNNS may be used as a Ф type sensor for NU drug molecules.