This research explores the capability of lithium-modified pristine and defect-engineered B3C2N3 monolayers (VB, VC, and VN) for hydrogen storage, employing periodic DFT calculations. Several key metrics were evaluated, including the adsorption and binding energies of lithium atoms and H2 molecules on these substrates, storage capacity, desorption temperatures, electronic characteristics, and the molecular stability of the structures. The findings reveal that the most thermodynamically favorable configuration comprises eight lithium atoms, yielding an optimal adsorption energy of -0.199 eV per H2 molecule in the final state, designated as 20H2@8Li-VC. This configuration further exhibits a gravimetric hydrogen storage capacity of 8.4 wt% and enables hydrogen desorption at approximately 256 K. The investigation of the dynamic and thermal characteristics of the 8Li-VC system, conducted through ab initio molecular dynamics simulations, provides valuable insights and guidance for future efforts aimed at utilizing this monolayer in hydrogen storage applications with the 8Li-VC arrangement.

Identifying materials that exhibit inherent selectivity for specific gas molecules can significantly facilitate the design of selective and sensitive gas sensors. Recently, researchers have identified two-dimensional (2D) monolayers as a highly promising category of materials for gas sensing applications. This article focuses on the investigation of the gas adsorption characteristics of a monolayer of penta-BCN toward SO2, SOF2, and SO2F2, key byproducts of SF6 decomposition through density functional theory (DFT)-based first-principles computations. The results reveal that penta-BCN exhibits substantially strong adsorption energies, highlighting its potential for both gas detection and pollutant mitigation applications. Specifically, the adsorption energies of SO2, SOF2, and SO2F2 on the penta-BCN surface were calculated as -1.49, -2.37, and -2.90 eV, respectively. Corresponding charge transfers from the molecules to the monolayer were determined to be 180, 253, and 311 milli-electrons, respectively. Adsorption leads to notable changes in the electronic band gap of penta-BCN, reflecting a strong electronic response and demonstrating molecule-specific sensing characteristics. The monolayer functions as a phi-type sensor, showing enhanced conductivity and reduced resistance upon exposure to these toxic gases, as corroborated by current-voltage (I-V) analysis. Among the studied molecules, penta-BCN exhibits the highest sensitivity toward SO2, SOF2, and SO2F2, as evidenced by current sensitivity measurements. Overall, these findings underscore the promise of pristine penta-BCN as an efficient nanomaterial for the detection and capture of hazardous SF6 decomposition products.

In this work, an integrated in silico framework is employed to investigate the pharmacokinetic feasibility, nanocarrier-based delivery, and molecular-level inhibitory potential of four leukemia-related anticancer agents, namely hydroxyurea (HU), nitrosourea (NU), mercaptopurine (MP), and thioguanine (TG). The study combines ADMET prediction, periodic density functional theory (DFT) calculations, and molecular docking to evaluate a recently proposed two-dimensional boron-rich B2N nanosheet as a potential drug delivery platform. ADMET analysis indicates that HU exhibits high aqueous solubility, favorable chronic tolerability, and minimal predicted ecological toxicity, supporting its suitability for long-term therapeutic use. NU shows balanced pharmacokinetic behavior and enhanced predicted central nervous system penetration, while MP demonstrates excellent oral absorption accompanied by potential long-term toxicity concerns. TG combines favorable absorption, metabolic stability, and low mutagenicity risk, highlighting its pharmacokinetic robustness among the studied agents. Periodic DFT calculations reveal stable yet reversible adsorption of all four drugs on the B2N monolayer in aqueous environments, with adsorption energies ranging from-0.78 to-1.53 eV and pronounced electronic band gap modulation (approximately 90-100%), indicating strong electronic sensitivity and carrier-drug interaction. Protonation under acidic conditions weakens adsorption strength, supporting a pH-responsive release mechanism relevant to tumor microenvironments. Molecular docking studies against the protease of human T-cell leukemia virus type 1 (HTLV-1) demonstrate favorable binding orientations and consistent interaction patterns with key active-site residues, suggesting potential inhibitory activity, particularly in the context of HTLV-1-associated leukemia. Overall, this study positions the B2N nanosheet as a theoretically promising nanocarrier that integrates pharmacokinetic compatibility, controlled drug adsorption-desorption behavior, and molecular target engagement within a unified computational framework.

Identifying materials with intrinsic selectivity toward toxic gas molecules is essential for advancing the development of highly selective and sensitive gas sensors. In recent years, two-dimensional monolayers have emerged as particularly promising candidates for such applications. In the present study, we utilize density functional theory calculations to investigate the adsorption behavior of a newly synthesized two-dimensional polyaramid (2DPA) monolayer with respect to the hazardous gases SOA and HAS. Our findings indicate that 2DPA exhibits adequate interactions, particularly with SOA, positioning it as a highly effective material for pollutant capture. The calculated adsorption energies for SOA and HAS on 2DPA are - 1.11 and - 0.82 eV, respectively, accompanied by charge transfers of approximately 12 and 2 milli-electrons. The adsorption of HAS induces significant modifications in the electronic band gap of the monolayer, indicating a substantial electronic response and distinct molecule-specific sensing behavior. Furthermore, the 2DPA monolayer functions as a phi-type sensor for HAS, demonstrating increased conductivity and decreased resistance upon exposure to the gas, as supported by current-voltage (I-V) analysis. Collectively, these results underscore pristine 2DPA as a highly efficient material for the adsorption and removal of SOA, as well as a reusable, high-performance electronic and phi-type sensor for detecting HAS.

The ab initio calculations at the MP2/aug-cc-pvdz computational level were used to analyze the interactions of FCN, ClCN, BrCN, CF3H, CF3Cl, CH3OH, HF, HCl, HCN, SH2, SHF, SF2, H2O, HOCl, HOBr, CO, N2, and H2 molecules with BH41-. On BH41-, three sites were accessible for interactions with L molecules to form BH4(L)1- aggregates. The faces, edges, and vertices of BH41- as electron donors, could interact with electron acceptor species. In addition, the BH41- anion, through its sigma-holes, could obtain electrons from interacting molecules. The significant preference of some molecules was interaction along the triangular faces, BH4(L)f1- (where L = ClCN, BrCN, FCN, CF3Cl, CF3H) whereas, for others, the vertices, BH4(L)v1- (where L = HOCl, HOBr, PF3) or edges, BH4(L)e1- (where L = H2O, HF, HCl) of BH41- might be more suitable for interaction. Some molecules, such as CH4 and H2, despite their preferred facial interactions, could interplay with the vertex counterpart through an edge intermediate. It seems that accepting electrons (triel bonding) by BH41- sigma-holes had important roles in the face interactions for BH4(L)f1- adducts. Bader's Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) calculations were used to analyze optimized complexes. Noncovalent interaction (NCI) analysis was used for further determination of interactions in BH4(L)1- adducts.

The Zaire Ebola virus is a highly virulent RNA virus that causes severe hemorrhagic fever in humans and nonhuman primates, with no effective treatments currently available. This study evaluates the inhibitory potential of six salicylic acid derivatives including aspirin, diflunisal, fendosal, fosfosal, salicylic acid, and salsalate; against three key Ebola virus receptor proteins through in-silico analysis. Molecular docking techniques have employed to model the interactions between these derivatives and the viral proteins VP24, VP35, and VP40. The results revealed that the salicylic acid derivatives demonstrated significantly stronger binding affinities to the VP35 receptor compared to other receptor proteins studied. Among the derivatives screened, those targeting the VP35 protein exhibited superior binding energy, glide energy, glide Emodel, glide Evdw, and glide ligand efficiency, alongside the lowest RMSD values. These findings suggest that salicylic acid derivatives hold promise as potential anti-Ebola therapies and warrant further investigation in clinical trials.

The objective of this research is to examine the viability of a 2D-polyaramid monolayer for sensing and delivering the anticancer drug gemcitabine. Our results indicate that the energy gap of polyaramid (2.48 eV) is reduced by 16.35

In this research, we investigate the feasibility and utility of employing the pristine and lithium-decorated & ouml;-5 boron monolayer through periodic density functional theory simulations. We calculated the adsorption energy, the binding energy of lithium atoms on monolayer, gravimetric and volumetric hydrogen storage capacities, desorption temperatures, electronic properties, molecular dynamics, infrared (IR) spectrum, and adsorption-desorption characteristics under practical conditions of the target structures. Our findings indicate that the optimal configuration for hydrogen storage involves two lithium atoms per unit cell, yielding a favorable adsorption energy of-0.191 eV per H2 molecule for the final configuration 12H2/2Li/& ouml;-5 boron monolayer. Furthermore, the system exhibits gravimetric and volumetric hydrogen storage capacities of 8.0 wt% and 76.3 g/L, respectively, and is capable of releasing hydrogen at a temperature of 246 K. The results of this study elucidate the dynamic and thermal characteristics of the lithium-decorated & ouml;-5 boron monolayers in the context of H2 storage, as assessed through ab initio molecular dynamics simulations. This investigation provides significant insights for future research concerning the application of the examined monolayer as a viable medium for hydrogen storage utilizing the 2Li/& ouml;-5 boron monolayer adsorbent.

The increasing concern regarding elevated atmospheric CO(2 )levels and their environmental impact is driving the development of advanced materials and technologies for efficient CO(2 )capture and conversion. In this study, we focus on investigating the adsorption of CO(2 )on beryllium hydride (alpha-BeH2 ) nanosheets through charge modulation, using density functional theory calculations. There is minimal difference in adsorption energy between the 1e- negatively charged surface and the neutral surface. Our findings indicate that the adsorption energy of CO(2 )can be significantly enhanced by introducing three positively charged states. These results demonstrate that the +3e positively charged alpha-BeH2 surface is an excellent sorbent for CO(2 )capture, with an adsorption energy of -0.85 eV/CO2 . This indicates a transition from physisorption to chemisorption on these positively charged nanosheets. Focusing on the adsorption behavior, we discovered that introducing three positive charges into the alpha-BeH2 nanosheet enables the uptake of eighteen CO(2 )molecules. This achieves a CO(2 )capture capacity of 74.18 wt % and an adsorption energy of - 0.51eV/CO2 . These values are significantly higher than those observed with many other 2D substrates. Molecular dynamics (MD) simulations confirmed the thermal stability of the 18CO(2 )/ BeH2 complex at 300 K. Overall, our findings highlight alpha-BeH2 monolayers with 3e positive charges as a promising substrate for highly efficient CO(2 )capture.

The pristine and vacancy-defected B 3 C 2 N 3 monolayers demonstrated dual functionality as a scavenger and a sensor for HO 2 , NO 2 , NO, and OH radicals.

This current study, utilizing DFT calculations, investigates the viability of employing a vacancy-defected B3C2N3 monolayer as an anode material in LIBs. The study delves into the optimized configurations for lithium interaction with vacancy-defected B3C2N3 monolayers (VB, VC, and VN). These configurations exhibit the stability of lithium atoms at the center of the vacancy in the Li-VB, Li-VC, and Li-VN structures, with corresponding adsorption energies of-4.45,-5.76, and-3.56 eV, respectively. The VC structure demonstrates slightly higher stability in comparison to the VB and VN structures. The vacancy-defected B3C2N3 monolayer (VC) has specifically employed to enhance lithium adsorption and storage capabilities, with the potential to adsorb up to 19 Li atoms. Sequential loading of Li atoms onto the VC configuration reveals that the VC structure attains a maximum specific capacity of 1334 mAh/g. An examination of the density of states and band structure indicates that the VC surface consistently exhibits strong metallic characteristics during the lithiation process. Ab initio molecular dynamics (AIMD) calculations have carried out to assess the thermal stability of the VC-B3C2N3 monolayer and the 19Li-VC complex in the NVT ensemble. The outcomes of this study suggest that the vacancy-defected B3C2N3 monolayer shows promise in Li atom storage for potential applications in LIBs.

This study aims to evaluate the feasibility and usefulness of using the B3O3 monolayer as a two-dimensional material for hydrogen storage. To enhance the hydrogen adsorption, we incorporate Li atoms to decorate the monolayer. We analyze the system’s adsorption energy and electronic structure using density functional theory. Additionally, we perform molecular dynamics simulations to confirm the system’s stability under dynamic and thermal conditions. Our study reveals that the optimal configuration for hydrogen storage involves 2 lithium atoms per unit cell, resulting in a highly desirable adsorption energy of − 0.23 eV/H2. Furthermore, the system exhibits a gravimetric capacity of 12.07 wt

The ab initio calculations at the MP2/aug-cc-pvdz computational level were used to analyze the interactions of FCN, ClCN, BrCN, CF3H, CF3Cl, CH3OH, HF, HCl, HCN, SH2, SHF, SF2, H2O, HOCl, HOBr, CO, N2, and H2 molecules with BH4 1-. On BH4 1-, three sites were accessible for interactions with L molecules to form BH4(L)1- aggregates. The faces, edges, and vertices of BH4 1- as electron donors, could interact with electron acceptor species. In addition, the BH4 1- anion, through its σ-holes, could obtain electrons from interacting molecules. The significant preference of some molecules was interaction along the triangular faces, BH4(L)f 1- (where L = ClCN, BrCN, FCN, CF3Cl, CF3H) whereas, for others, the vertices, BH4(L)v 1- (where L = HOCl, HOBr, PF3) or edges, BH4(L)e 1- (where L = H2O, HF, HCl) of BH4 1- might be more suitable for interaction. Some molecules, such as CH4 and H2, despite their preferred facial interactions, could interplay with the vertex counterpart through an edge intermediate. It seems that accepting electrons (triel bonding) by BH4 1- σ-holes had important roles in the face interactions for BH4(L)f 1- adducts. Bader's Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) calculations were used to analyze optimized complexes. Noncovalent interaction (NCI) analysis was used for further determination of interactions in BH4(L)1- adducts.

Density functional theory was employed to investigate the interaction between a monolayer of B3C2N3 and potential biomarkers of liver cancer present in exhaled breath. The focus of our study was specifically on 1Octen-3-ol, limonene, hexanal, 2-pentanone, methanol, and decane. Furthermore, we examined the most stable arrangement of these biomarkers on the B3C2N3 monolayer and compared it to the adsorption of four interfering molecules commonly found in exhaled human breath, namely N2, O2, CO2, and H2O. The selectivity of the B3C2N3 nanosheet for these biomarkers is confirmed, even in the presence of interfering species. The nanosheet surface demonstrates both electronic and phi-type sensor properties when detecting the methanol biomarker. The B3C2N3 nanosheet exhibits favorable adsorption energy and phi-type sensor properties, along with an appropriate recovery time, when exposed to the 1-Octen-3-ol and limonene biomarkers. Finally, we propose the B3C2N3 nanosheet as a reusable sensor for the early diagnosis of liver cancer based on the biomarkers detection through the analysis of patients' exhaled breath.

This paper presents a detailed study of the electronic transport and photoelectric properties of a WTe_2-MoTe_2 heterostructure phototransistor, designed to enhance performance in ultraviolet and infrared photodetection applications. Using density functional theory and non-equilibrium Green’s function methods, we simulate the device’s behavior under different gate voltages and light polarizations to assess its effectiveness in spectral response and charge transport. The WTe_2-MoTe_2 p-n junction demonstrates a favorable type-II band alignment, enabling efficient separation of photogenerated carriers. The results reveal that the device achieves a high rectification ratio of 10^5 , a photoresponsivity of 67.6 mA/W, an external quantum efficiency of 31.12% , and a detectivity of 2.7× 10^10 Jones, positioning it as a strong competitor among similar phototransistors. The phototransistor shows peak photoresponsivity under Z-polarized light in the infrared and violet regions (1.05 eV and 3.2 eV) and exhibits heightened sensitivity in the ultraviolet range (4.6 eV) under Y-polarized light. The application of gate voltages further enhances ultraviolet detection, underscoring the tunable nature of the device’s photoelectric response. These results identify the WTe_2-MoTe_2 heterostructure as a promising candidate for high-sensitivity, broadband photodetection, demonstrating its versatility across various spectral ranges for advanced optoelectronic systems requiring selective sensitivity and efficient light detection.

This study utilized density functional theory (DFT) simulations to investigate the adsorption behavior and sensing capabilities of pristine penta-B2C and penta-graphene monolayers toward volatile amines namely methylamine (MA), dimethylamine (DMA), and trimethylamine (TMA) which are crucial compounds of fish spoilage. The results reveal that both monolayers exhibit favorable adsorption energies, with penta-B2C showing notably stronger interactions than penta-graphene, making it suitable for both detection and removal applications. While adsorption significantly modulates the band gap of penta-graphene, penta-B2C displays milder electronic responses, underscoring their distinct sensing mechanisms. Both materials demonstrate phi-type sensor behavior and exhibit enhanced conductivity with reduced resistance upon amine adsorption, as confirmed by current-voltage (I-V) analyses. Based on the results of current sensitivity, penta-graphene and penta-B2C exhibit the highest sensitivity toward MA and TMA, respectively. These findings highlight the potential of pristine pentaB2C and penta-graphene as efficient nanostructures for the detection and removal of spoilage-related amines, offering promising avenues for freshness monitoring in the seafood industry.

In this study, we examine the adsorption of sulfur-containing pollutant gases, specifically H2S, SO2, and CS2, on a pentagonal BCP nanosheet (referred to as penta-BCP) using periodic density functional theory. The findings demonstrate that the presence of adsorbed H2S, SO2, and CS2 gases on a penta-BCP sheet leads to a decrease in the band gap by 24.39, 26.79, and 33.98

Detecting As3+ in urban and industrial wastewater is of paramount importance for maintaining public health. Density functional theory can be utilized to investigate the potential applications of BC2N nanosheets in sensing and removing As3+ ions. The findings of the current study confirm that the adsorption of As3+ ions onto the BC2N nanosheet significantly reduces the band gap, thereby rendering the nanosheet an exceptional sensing platform for As3+ ions. The BC2N nanosheet exhibits the potential to function as both an electronic and phi-type sensor for the detection of toxic As3+ ions. Moreover, this study examines the impact of As3+ ion adsorption on the electronic transport characteristics of the BC2N nanosheet through current-voltage and transmission analyses, utilizing a bias voltage ranging from 0 to 2 V. The results of this study provide theoretical evidence supporting the use of pristine BC2N nanosheets as a viable substrate for efficient sensing and removal of toxic As3+ ions in practical water treatment applications.