DFT insight into Cd2+, Hg2+, Pb2+, Sn2+, As3+, Sb3+, and Cr3+ heavy metal ions adsorption onto surface of bowl-like B30 nanosheet

Review Chemistry, Analytical

Adsorption of heavy metal ions by various low-cost adsorbents: a review

Rupa Chakraborty et al.

Summary: Environmental pollution from heavy metal ions is a serious global concern. Adsorption is a low-cost and efficient method for their removal, highlighting the importance of developing affordable and readily available adsorbents.

INTERNATIONAL JOURNAL OF ENVIRONMENTAL ANALYTICAL CHEMISTRY (2022)

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Article Environmental Sciences

Removal of metal ions using a new magnetic chitosan nano-bio-adsorbent; A powerful approach in water treatment

Fatemeh Karimi et al.

Summary: The study demonstrated that the EDTA functionalization of M-Cs nanocomposite significantly enhanced its adsorption capacity for Cu, Cd, and Zn ions. The maximum adsorption capacity followed the order of Cd(II) > Cu(II) > Zn(II) with the highest efficiency achieved at pH 5.3. The adsorption process was found to be exothermic and spontaneous in nature.

ENVIRONMENTAL RESEARCH (2022)

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Article Chemistry, Physical

Synthesis and characterization of metal complex amino acid using spectroscopic methods and theoretical calculation

Neelam Chetry et al.

Summary: The vibrational spectroscopic study of L-Threonine and Cd(L-Threonine)(2) complex was performed using various techniques, along with theoretical investigations to predict the interacting sites of the metal complex. The study revealed that the metal-based complex is bioactive and highly reactive.

JOURNAL OF MOLECULAR STRUCTURE (2022)

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Article Materials Science, Multidisciplinary

The role of amino acid functionalization for improvement of adsorption Thioguanine anticancer drugs on the boron nitride nanotubes for drug delivery

Yasir A. Atia et al.

Summary: In this study, density functional theory (DFT) calculations were used to evaluate a drug delivery system for cysteine amino acid functionalized carbon nitride nanotubes (f-C3NNTs) for Thioguanine (TG) anticancer drugs. The results showed that the adsorption of drugs on the nanostructure occurred spontaneously with the release of heat. Compared with unfunctionalized C3NNTs, f-C3NNTs had a shorter adsorption distance, higher adsorption capability, and higher solubility in the adsorption of TG. Based on quantum molecular descriptors, f-C3NNTs exhibited higher reactivity. Thermodynamically, the interactions between TG molecules and f-C3NNTs were exothermic and spontaneous. Therefore, f-C3NNTs can be considered a potential candidate for drug delivery in the adsorption of TG drugs.

MATERIALS CHEMISTRY AND PHYSICS (2022)

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Article Nanoscience & Nanotechnology

Theoretical investigation of emodin conjugated doped B12N12 nanocage by means of DFT, QTAIM and PCM analysis

Siraj Ud Daula Shamim et al.

Summary: Surface-modified nanomaterials, such as AlB11N12 and GaB11N12 nanocages, show higher sensitivity and reactivity towards the drug emodin compared to unmodified B12N12 nanocages. The adsorption process significantly affects the energy levels of the drug, leading to enhanced electrical conductivity and potential application as electronic drug sensors. QTAIM and RDG analysis further indicate strong hydrogen-bonded interactions between the drug and the modified nanocages.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2022)

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Article Chemistry, Physical

Detection and adsorption of cathinone drug by magnesium oxide nanostructure: DFT study

Yuanyuan Gao et al.

Summary: The study found that cathinone drug can adsorb on a pristine magnesium oxide nanocage via a strong donor-acceptor interaction, leading to increased electrical conductivity. The magnesium oxide nanocage is both a work function type and an electronic sensor for cathinone drug detection, with a short recovery time for cathinone desorption from the surface, paving the way for drug recognition.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2022)

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Article Biotechnology & Applied Microbiology

Heavy metal toxicity, sources, and remediation techniques for contaminated water and soil

Shams Forruque Ahmed et al.

Summary: This paper comprehensively reviews the technological development in arsenic (As) removal from wastewater and contaminated soil, and discusses the challenges in effective arsenic removal from the environment. Many existing technologies are not economically feasible or applicable at the community level, and some techniques produce toxic by-products. Adsorption technique has shown high efficiency in removing arsenic, but novel methods also have similar limitations to conventional techniques.

ENVIRONMENTAL TECHNOLOGY & INNOVATION (2022)

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Article Chemistry, Physical

Adsorption behaviour of hexagonal boron nitride nanosheets towards cationic, anionic and neutral dyes: Insights from first principle studies

Anshul Yadav et al.

Summary: In this study, the adsorption behavior of different dyes on hexagonal boron nitride nanosheets was investigated using density functional theory calculations. The study examined the charge accumulation and electronic properties of the dye molecules and their complexes with the nanosheets. The adsorption energies were calculated to determine the feasibility of dye adsorption. The study found that the nanosheets showed the highest adsorption effectiveness for the anionic dye.

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS (2022)

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Article Chemistry, Physical

Quantum chemical study of the defect laden monolayer boron nitride nanosheets for adsorption of pesticides from wastewater

Shreyas S. Dindorkar et al.

Summary: In this study, the adsorption behavior of boron nitride nanosheets with vacancies towards multiple pesticides was investigated using density functional theory. The results showed that the pesticides formed stable complexes with the nanosheets, and the electronegative regions in the pesticides had a significant impact on the adsorption. The adsorption interactions were dominated by weak Van der Waals forces, and the nanosheets with nitrogen vacancies exhibited the best adsorption performance.

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS (2022)

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Article Materials Science, Multidisciplinary

The capability of boron carbide nanotube as a nanocarrier for fluorouracil anticancer drug delivery; DFT study

Yan Cao et al.

Summary: The study investigated the use of pure NC3 carbon-like nanotube (NC3NT) as a potential carrier for delivering the anti-cancer drug 5FU. Calculations showed that the adsorption energy of 5FU@NC3NT structures was significantly higher in the aqueous phase compared to the gas phase. The study also demonstrated enhanced solubility of the nanotubes and altered interactions with the drug in a solvent medium, making NC3NT a promising candidate for drug delivery applications.

MATERIALS CHEMISTRY AND PHYSICS (2022)

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Article Chemistry, Physical

DFT study of OLi3 and MgF3 doped boron nitride with enhanced nonlinear optical behavior

Saqib Shafiq et al.

Summary: The electrical and optical properties of superalkali and superhalogen doped boron nitride nanocage were investigated. The study found that the doped nanocage showed higher optical polarizability and hyperpolarizability, as well as decreased energy bandgap. Among the different combinations, MgF3 and OLi3 doped with B12N10 exhibited the most reliable properties with enhanced optical polarizability. These findings are significant for the design of efficient nonlinear optical materials.

JOURNAL OF MOLECULAR STRUCTURE (2022)

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Review Chemistry, Multidisciplinary

Perspectives on environmental applications of hexagonal boron nitride nanomaterials

Mengna Li et al.

Summary: This review comprehensively presents the latest advances in the use of hBN-based nanomaterials for various environmental and energy applications, highlighting their unique properties and exceptional environmental capabilities.

NANO TODAY (2022)

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Review Engineering, Chemical

Boron nitride-based nanomaterials as adsorbents in water: A review

Yong-Gyun Park et al.

Summary: Boron nitride (BN)-based nanomaterials, with their exceptional characteristics, are widely considered as potential adsorbents for removing inorganic and organic contaminants in water. Understanding their adsorptive performance is essential, and this review provides helpful information for their use in water and wastewater treatment.

SEPARATION AND PURIFICATION TECHNOLOGY (2022)

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Article Engineering, Environmental

Simultaneous adsorption of methylene blue and arsenic on graphene, boron nitride and boron carbon nitride nanosheets: Insights from molecular simulations

Anshul Yadav et al.

Summary: This study investigated the simultaneous adsorption of heavy metal and organic dye by two-dimensional graphene, hexagonal boron nitride, and hexagonal boron carbon nitride. The results showed that graphene had better adsorption efficiency for real wastewater treatment.

JOURNAL OF WATER PROCESS ENGINEERING (2022)

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Article Multidisciplinary Sciences

Impact of heavy metals on the environment and human health: Novel therapeutic insights to counter the toxicity

Saikat Mitra et al.

Summary: Heavy metals are toxic pollutants that can accumulate in the human body through bioaccumulation. Recent studies have explored treatment options for heavy metal removal, including nanotechnology-based methods, which offer advantages such as a broad linear range, low detection limits, and high sensitivity.

JOURNAL OF KING SAUD UNIVERSITY SCIENCE (2022)

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Article Chemistry, Physical

Mechanism insights into the hydrated Al ion adsorption on talc (001) basal surface: A DFT study

Yuanjia Luo et al.

Summary: In this study, the adsorption of hydrated aluminum ion on talc surface was investigated using DFT calculations. The preferred hydrated structure was found to be Al(OH)(3)(H2O), and its optimal adsorption position on talc surface was identified. It was discovered that water molecules acted as a bridge connecting Al(OH)(3)(H2O) to the talc surface through hydrogen bonds. The formation of hydrogen bonds was attributed to the hybridization between O(2)p and H 1s orbitals.

SURFACES AND INTERFACES (2022)

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Article Engineering, Chemical

???????Atomic-level insights into the modification mechanism of Fe (III) ion on smithsonite (101) surface from DFT calculation

Yuanjia Luo et al.

Summary: In this study, the modification mechanism of Fe(III) ion on the surface of smithsonite was systematically investigated using DFT calculation. The Fe(III) ion was found to mainly exist in the form of [Fe(OH)(2)(H2O)4]+ and [Fe(OH)4]-, with the most favorable adsorption position being the O site bonded to the C atom on the smithsonite surface. The adsorption of Fe(III) ion on smithsonite was primarily attributed to the combined effect of Fe-O bonds and hydrogen bonding.

ADVANCED POWDER TECHNOLOGY (2022)

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Article Chemistry, Inorganic & Nuclear

A computational design of X24Y24 (X = B, Al, and Y = N, P) nanoclusters as effective drug carriers for metformin anticancer drug: A DFT insight

Farid Kamali et al.

INORGANIC CHEMISTRY COMMUNICATIONS (2022)

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Article Chemistry, Physical

Density functional theory study of the hydrogen evolution reaction in haeckelite boron nitride quantum dots

Rupali Jindal et al.

Summary: In this study, the catalytic activity of a newly predicted haeckelite boron nitride quantum dot (haeck-BNQD) for hydrogen production was explored using density functional theory calculations. It was predicted that the best catalytic performance would be achieved with H adsorption on top of the squares or the octagons of haeck-BNQD. Future experiments are needed to test this prediction.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2022)

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Article Chemistry, Physical

DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride fullerene

Md Rakib Hossain et al.

Summary: The study explores the use of nanomaterials as drug delivery vehicles for anticancer drugs, with Ni-BN identified as the most suitable nanostructure for forming drug delivery complexes, particularly beneficial for chlormethine drug delivery applications.

JOURNAL OF MOLECULAR LIQUIDS (2021)

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Article Environmental Sciences

Pb2+, Cd2+ and Hg2+ removal by designed functionalized swelling high-charged micas

F. J. Osuna et al.

Summary: This study investigated the feasibility of a new family of nanomaterials, swelling high charge micas, in removing Pb2+, Cd2+ and Hg2+ from aqueous solutions. Experimental results demonstrated that these micas are efficient heavy metal adsorbents, with Na-M2 being the best adsorbent for Pb2+ and Cd2+, and MEA-M2 for Hg2+.

SCIENCE OF THE TOTAL ENVIRONMENT (2021)

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Article Chemistry, Multidisciplinary

A theoretical study of the structural and electronic properties of some titanocenes using DFT, TD-DFT, and QTAIM

Aymard Didier Tamafo Fouegue et al.

Summary: This paper presents a theoretical study on the properties of six promising anticancer titanocenes, indicating that Ti-Cl is the strongest metal-ligand bond and the complexes mainly absorb in the UV region through LMCT, LLCT, and ILCT character. These results are important for further understanding the structure-activity relationship and interaction mechanisms with DNA.

STRUCTURAL CHEMISTRY (2021)

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Article Chemistry, Physical

Functionalized boron nitride nanosheet as a membrane for removal of Pb2+ and Cd2+ ions from aqueous solution

Jafar Azamat et al.

Summary: The study investigated the removal of cadmium and lead ions from water using boron nitride nanosheet membrane with functionalized pores and applied voltage, showing good performance in heavy metals separation process.

JOURNAL OF MOLECULAR LIQUIDS (2021)

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Article Environmental Sciences

Associations of plasma metal concentrations with the risks of all-cause and cardiovascular disease mortality in Chinese adults

Limei Shi et al.

Summary: This study found that several plasma metals/metalloids were key determinants and predictors of all-cause and CVD death in the Chinese population. The findings highlighted the importance of comprehensively assessing and monitoring multiple metals/metalloids exposures.

ENVIRONMENT INTERNATIONAL (2021)

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Article Chemistry, Physical

Exploring the interaction of ionic liquids with Al12N12 and Al12P12 nanocages for better electrode-electrolyte materials in super capacitors

Palwasha Khan et al.

Summary: This study investigated the interaction of ionic liquids with nanocages, revealing higher adsorption energies for Al12P12 complexes. NBO analysis demonstrated charge transfer and enhanced dipole moment values for IL-complexes. FMO analysis showed an increase in electrical conductivity for IL-complexes, while quantum molecular descriptors indicated lower reactivity for ILs adsorbed on Al12N12 compared to Al12P12.

JOURNAL OF MOLECULAR LIQUIDS (2021)

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Article Chemistry, Physical

Adsorption properties of two-dimensional carbon material towards the heavy metal ions

Yan Cao et al.

Summary: The presence of toxic heavy metal ions from industrial activities is a severe environmental threat. Two-dimensional carbon cones are found to be effective in removing Cd2+, Hg2+, and Pb(2+) cations, raising the need for further experimental and theoretical investigations.

JOURNAL OF MOLECULAR LIQUIDS (2021)

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Article Chemistry, Physical

A DFT study of the Pb ion adsorption on smithsonite (101) surface in aqueous system

Yuanjia Luo et al.

Summary: This study investigated the adsorption mechanism of Pb ion on smithsonite surface through DFT simulation, revealing the main adsorption site at the hollow site with an eight-membered ring and the importance of H-bond in stabilizing the adsorption configurations of Pb ion hydrates. The bonding of Pb-O was found to involve the hybridization of Pb 6s and Pb 6p orbitals with O 2p orbital and hybridization of Pb 5d orbital with O 2s orbital, forming PbAO bond with some ionic bond characteristic.

JOURNAL OF MOLECULAR LIQUIDS (2021)

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Article Biochemical Research Methods

Silver cluster (Ag6) decorated coronene as non-enzymatic sensor for glucose and H2O2

Tabish Jadoon et al.

Summary: Silver-graphene quantum dots are potential electrochemical sensors due to their unique electronic properties. A comprehensive study on the electronic properties of silver cluster decorated coronene was conducted, showing their sensing ability for glucose and H2O2. The results suggest that the interaction between analytes and silver decorated coronene is supported by their strong interaction energies.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2021)

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Article Nanoscience & Nanotechnology

Adsorption behaviour of metronidazole drug molecule on the surface of hydrogenated graphene, boron nitride and boron carbide nanosheets in gaseous and aqueous medium: A comparative DFT and QTAIM insight

Md Rakib Hossain et al.

Summary: The study uses density functional theory to investigate the interaction mechanism of Metronidazole drug on various nanosheets, indicating that certain nanosheets in aqueous phase have higher ability to adsorb the drug, thus providing protection against its adverse effects.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2021)

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Article Optics

DFT study of superhalogen (AlF4) doped boron nitride for tuning their nonlinear optical properties

Asmat Ullah Khan et al.

Summary: In this study, optical and nonlinear optical properties of B12N12 doped with superhalogen (AlF4) were investigated using density functional theory calculations. The doped clusters showed excellent electronic properties and a reduction in the HOMO-LUMO energy gap, altering the electronic nature from insulator to semiconductor. Superhalogen doping also had significant impacts on various optical and NLO properties, enhancing the NLO response.

OPTIK (2021)

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Article Chemistry, Physical

Red tricycle phosphorene nanoribbon as a removing medium of sulfadiazine and sulfamethoxazole molecules based on first-principles studies

R. Bhuvaneswari et al.

Summary: The study examined the competency of red tricycle phosphorene (RTP) nanoribbon in eliminating pharmaceutical antibiotics from water environment through adsorption mechanism. The results showed effective charge transmission and chemisorption interaction between the toxicants and RTP nanoribbon, indicating the potent usability of RTP nanoribbon in eradicating the drugs.

JOURNAL OF MOLECULAR LIQUIDS (2021)

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Article Chemistry, Physical

Theoretical insights about the possibility of removing Pb2+ and Hg2+ metal ions using adsorptive processes and matrices of carboxymethyl diethylaminoethyl cellulose and cellulose nitrate biopolymers

Adao Marcos Ferreira Costa et al.

Summary: Computer simulations based on DFT were used to investigate the interaction of heavy metals (Hg2+ and Pb2+) with CM-DEAEC and NC. The results showed that CM-DEAEC had the best interaction with Pb2+ and Hg2+ ions, and NBO results identified the orbitals involved in the adsorption process.

JOURNAL OF MOLECULAR LIQUIDS (2021)

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Article Chemistry, Physical

Boron nanocluster as a heavy metal adsorbent in aqueous environment: A DFT Study

Milon et al.

Summary: Boron nanoclusters show great adsorption properties for heavy metal ions in wastewater treatment, forming complex clusters through chemisorption process with high adsorption energies. Calculations were carried out using DFT and TD-DFT methods, considering solvation effects and different basis sets.

JOURNAL OF MOLECULAR STRUCTURE (2021)

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Article Biochemistry & Molecular Biology

Detection of Heavy Metals in Water Using Graphene Oxide Quantum Dots: An Experimental and Theoretical Study

Lorenzo Gontrani et al.

Summary: The work investigates the sensitivity of graphene quantum dots in detecting heavy metals in water through ab initio calculations and optical experiments. Different behaviors in the optical response of Cd2+ and Pb2+ are observed, with Cd2+ showing increased emission optical response with concentration while Pb2+ shows quenching. It is suggested that graphene quantum dots could be used as cheap detectors for measuring poisoning ions in water.

MOLECULES (2021)

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Article Chemistry, Multidisciplinary

Hexagonal boron nitride nanosheet as an effective nanoquencher for the fluorescence detection of microRNA

Xinyi Li et al.

Summary: This study introduced the use of two-dimensional hexagonal boron nitride nanosheet as a nanoquencher for fluorescence detection of microRNA, showing narrow band gap and high conductivity. By combining it with FAM dye-labeled ssDNA, a low detection limit and rapid response were achieved, demonstrating excellent selectivity and potential application prospects in nucleotide polymorphism detection.

CHEMICAL COMMUNICATIONS (2021)

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Article Environmental Sciences

The interactions and adsorption mechanisms of ternary heavy metals on boron nitride

Fei Han et al.

ENVIRONMENTAL RESEARCH (2020)

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Article Chemistry, Physical

Defected boron nitride nanosheet as an electronic sensor for 4-aminophenol: A density functional theory study

Linzhi Li et al.

JOURNAL OF MOLECULAR LIQUIDS (2020)

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Article Physics, Condensed Matter

Using of cellulose with various nanoparticles as chelating factors in nanovaccines: Density functional theory investigations

Mohammed H. Mohammed et al.

SOLID STATE COMMUNICATIONS (2020)

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Chitosan/graphene oxide composite as an effective removal of Ni, Cu, As, Cd and Pb from wastewater

Abdelrhman A. Menazea et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2020)

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Heavy metal removal applications using adsorptive membranes

Thi Sinh Vo et al.

NANO CONVERGENCE (2020)

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DFT and MD investigations on the functionalized boron nitride nanotube as an effective drug delivery carrier for Carmustine anticancer drug

Azam Mortazavifar et al.

JOURNAL OF MOLECULAR LIQUIDS (2019)

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Nanomaterials for the Removal of Heavy Metals from Wastewater

Jinyue Yang et al.

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Coumarin based hydrazone as an ICT-based fluorescence chemosensor for the detection of Cu2+ ions and the application in HeLa cells

Kailasam Saravana Mani et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2019)

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Removal of heavy metal ions from aqueous system by ion-exchange and biosorption methods

Arshid Bashir et al.

ENVIRONMENTAL CHEMISTRY LETTERS (2019)

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Efficient removal of Pb2+ by Tb-MOFs: identifying the adsorption mechanism through experimental and theoretical investigations

Hongshan Zhu et al.

ENVIRONMENTAL SCIENCE-NANO (2019)

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Can bowl-like B30 nanostructure sense toxic cyanogen gas in air?: a theoretical study

Rezvan Rahimi et al.

MOLECULAR PHYSICS (2018)

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Article Chemistry, Physical

Theoretical study of boron nitride nanotubes as drug delivery vehicles of some anticancer drugs

Hong Xu et al.

THEORETICAL CHEMISTRY ACCOUNTS (2018)

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A computational study for the B30 bowl-like nanostructure as a possible candidate for drug delivery system for amantadine

Zeinab Noroozi et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2018)

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Excellent performance for water purification achieved by activated porous boron nitride nanosheets

Jie Li et al.

MATERIALS CHEMISTRY AND PHYSICS (2017)

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On the interaction of toxic Heavy Metals (Cd, Hg, Pb) with graphene quantum dots and infinite graphene

Ivan Shtepliuk et al.

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One-step removal of Cr(VI) at alkaline pH by UV/sulfite process: Reduction to Cr(III) and in situ Cr(III) precipitation

Bihuang Xie et al.

CHEMICAL ENGINEERING JOURNAL (2017)

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Superior coagulation of graphene oxides on nanoscale layered double hydroxides and layered double oxides

Yidong Zou et al.

ENVIRONMENTAL POLLUTION (2016)

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Article Chemistry, Physical

Separation of copper and mercury as heavy metals from aqueous solution using functionalized boron nitride nanosheets: A theoretical study

Jafar Azamat et al.

JOURNAL OF MOLECULAR STRUCTURE (2016)

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Article Engineering, Chemical

Chitosan nanofibers functionalized by TiO2 nanoparticles for the removal of heavy metal ions

Adib Razzaz et al.

JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS (2016)

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Concentric dual π aromaticity in bowl-like B30 cluster: an all-boron analogue of corannulene

Kang Wang et al.

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Preparation of Magnetic Carboxymethylchitosan Nanoparticles for Adsorption of Heavy Metal Ions

Thibaut V. J. Charpentier et al.

ACS OMEGA (2016)

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A highly sensitive fluorescent chemosensor for simultaneous determination of Ag(I), Hg(II), and Cu(II) ions: Design, synthesis, characterization and application

Nguyen Khoa Hien et al.

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B27-: Appearance of the smallest planar boron cluster containing a hexagonal vacancy

Wei-Li Li et al.

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DFT investigation and molecular dynamic simulation on the selective complexation of cis-cyclic nanopeptides with alkaline earth metal ions

Mohammad Khavani et al.

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[B30]-: A Quasiplanar Chiral Boron Cluster

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The electronic and structural properties of BN and BP nano-cages interacting with OCN- : A DFT study

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Multiwfn: A multifunctional wavefunction analyzer

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Chemical hardness and density functional theory

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Quantum mechanical continuum solvation models

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CHEMICAL REVIEWS (2005)

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Adiabatic time-dependent density functional methods for excited state properties

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JOURNAL OF CHEMICAL PHYSICS (2002)

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DFT insight into Cd2+, Hg2+, Pb2+, Sn2+, As3+, Sb3+, and Cr3+ heavy metal ions adsorption onto surface of bowl-like B30 nanosheet

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