Optimized adsorption of volatile organic compounds on graphene oxide and nanoporous graphene activated with ZnCl: a combined experimental and computational study.

The present research is a comparison study of adsorption capacity of graphene oxide (GO) and nanoporous graphene (NPG) for volatile organic compounds' vapor (here gasoline vapor) adsorption. GO was synthesized using the modified Hummers method. For the synthesis of NPG, a low-cost precursor with unique properties (camphor) was used by the chemical vapor deposition (CVD) method.

Oxygen reduction reaction catalyzed by CN nanosheet doped with a phosphorous atom: Insights from DFT calculations.

Oxygen reduction reaction (ORR) is among the most key processes in energy conversion and storage devices like fuel cells (FCs) and batteries. Nevertheless, the slow kinetics of the ORR at the cathode electrode remains as an important challenge. In the present study, phosphorus (P)-doped CN monolayer is proposed as an effective and platinum-free electrocatalyst for the ORR in an acidic medium using first-principles calculations.

Mn and Cu complexes of a novel malic acid-cysteine ligand with remarkable ROS scavenging activity.

The scientific community is very interested in investigating antioxidant activity using various assays to treat oxidative stress and reduce the harmful effects of free radicals. Cysteine, a sulfur-containing compound can treat oxidative stress. The primary objective of this study was to create a novel ligand through the combination of l-cysteine with malic acid and its metal complexes with copper and manganese.

Enhanced VOCs adsorption with UIO-66-porous carbon nanohybrid from mesquite grain: A combined experimental and computational study.

In this study, adsorption of volatile organic compounds (VOCs) (here just gasoline vapor) by activated carbon- modified UIO-66 was investigated. First, activated carbon prepared from mesquite grain (ACPMG) and then UIO/ACPMG nanohybrid was synthesized by the solvothermal method. In following, the effect of main key parameters which effect on the surface and adsorption capacity such as the ratio of ACPMG to UIO-66 was studied.

Low-temperature oxidation of methane mediated by Al-doped ZnO cluster and nanowire: a first-principles investigation.

Context: First-principles calculations are performed to investigate the catalytic oxidation of methane by using NO as an oxidizing agent over aluminum (Al)-doped ZnO cluster and (ZnO) nanowire. The impact of Al impurity on the geometry, electronic structure, and surface reactivity of ZnO and (ZnO) is thoroughly studied. Our study demonstrates that Al-doped ZnO systems have a better adsorption ability than the corresponding pristine counterparts.

Prolonged corrosion protection via application of 4-ferrocenylbutyl saturated carboxylate ester derivatives with superior inhibition performance for mild steel.

A series of 4-ferrcenylbutyl carboxylate esters with different alkyl chain length (C-C) of carboxylic acids were synthesized using FeO@SiO@(CH)-Im-bisEthylFc[I] nanoparticles as catalyst and have been characterized with FT-IR, H NMR, and C NMR. Ferrocenyl-based esters were used as corrosion inhibitors of mild steel in the 1M HCl solution as corrosive media. The corrosion inhibition efficiency of the synthesized ferrocenyl-based esters has been assessed by electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), atomic force microscopy (AFM), and scanning electron microscopy (SEM).

Diphenylamine-based hole-transporting materials for excessive-overall performance perovskite solar cells: Insights from DFT calculations.

Density functional theory calculations were employed to identify the ability of some diphenylamine-based hole-transporting materials (HTMs) for use in top-performance perovskite solar cells. The effects of donor/acceptor electron groups and the new π-bridge section in the three-part of structures were investigated thoroughly. The results indicated that adding electron-withdrawing functional groups such as CN in the phenylazo-indol moiety and substituting electron donor groups such as CH in the NH hydrogen atoms of the diphenylamine section can cause higher power conversion light-harvesting efficiency in new HTMs.

Anthracite based activated carbon impregnated with HMTA as an effectiveness adsorbent could significantly uptake gasoline vapors.

In this study, we synthesized and employed the amine impregnated activated carbon as an efficacious adsorbent for uptaking gasoline vapor. For this regard, anthracite as activated carbon source and hexamethylenetetramine (HMTA) as amine were selected and utilized. Physiochemical characterization of made sorbents were evaluated and investigated using SEM, FESEM, BET, FTIR, XRD, zeta potential, and elemental analysis.

Efficient delivery of anticancer 5-fluorouracil drug by alkaline earth metal functionalized porphyrin-like porous fullerenes: A DFT study.

Finding and developing effective targeted drug delivery systems has emerged as an attractive approach for treating a wide range of diseases. In the present study, the potential of alkaline earth metal functionalized porphyrin-like porous CN fullerenes for delivering 5-fluorouracil (5FU) anticancer drug is assessed using density functional theory calculations. The goal is to evaluate how the addition of alkaline earth metals to CN enhances the adsorption capabilities of this system towards 5FU drug.

Hollow nano-CaCO3's VOC sensing properties: A DFT calculation and experimental assessments.

Air is the most critical and necessary for life, and air quality significantly impacts people's health. Both indoor and outdoor pollution frequently contain volatile organic compounds (VOCs). Such contaminants provide immediate or long-term health risks to the living system.

Exploring the potential use of Fe-decorated B borospherene as a prospective catalyst for oxidation of methane to methanol.

First-principles calculations based on density functional theory were utilized to evaluate whether an iron atom decorated B borospherene can be employed as a catalyst for converting methane (CH) to methanol (CHOH) in the presence of NO or O molecule. Geometry optimizations indicated that NO and O are both chemisorbed on the Fe atom of the catalyst, whereas CH is physisorbed. Using NO as the oxidant, the oxidation of CH begins with NO decomposition on the catalyst, which has an activation barrier of 0.

Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study.

It is generally recognized that developing effective methods for selective oxidation of hydrocarbons to generate more useful chemicals is a major challenge for the chemical industry. In the present study, density functional theory calculations are conducted to examine the catalytic partial oxidation of methane (CH) and ethylene (CH) by nitrous oxide (NO) over Al-incorporated porphyrin-like N-doped graphene (AlN-Gr). Adsorption energies for the most stable configurations of CH, CH, and NO molecules over the AlN-Gr catalyst are determined to be -0.

Reversible CO storage and efficient separation using Ca decorated porphyrin-like porous CN fullerene: a DFT study.

The search for novel materials for effective storage and separation of CO molecules is a critical issue for eliminating or lowering this harmful greenhouse gas. In this paper, we investigate the potential application of a porphyrin-like porous fullerene (CN) as a promising material for CO storage and separation using thorough density functional theory calculations. The results show that CO is physisorbed on bare CN, implying that this material cannot be used for efficient CO storage.

Synergic effects between boron and nitrogen atoms in BN-codoped C BN fullerenes ( = 1-3) for metal-free reduction of greenhouse NO gas.

The geometries, electronic structures, and catalytic properties of BN-codoped fullerenes C BN ( = 1-3) are studied using first-principles computations. The results showed that BN-codoping can significantly modify the properties of C fullerene by breaking local charge neutrality and creating active sites. The codoping of B and N enhances the formation energy of fullerenes, indicating that the synergistic effects of these atoms helps to stabilize the C BN structures.

Silicon-doped boron nitride graphyne-like sheet for catalytic NO reduction: A DFT study.

In this work, spin-polarized density functional theory calculations are conducted to evaluate the possible applicability of a single Si atom doped boron nitride graphyne-like nansoheet (Si@BN-yne) for reduction of nitrous oxide (NO). The calculations show that Si-doping in BN graphene is energetically favorable, and the resulting Si@BN-yne is both dynamically and thermodynamically stable. According to our findings, NO spontaneously dissociates when it interacts with the Si@BN-yne from its O site without the need for an energy barrier, releasing 2.

Alkali metal decorated C fullerenes as promising materials for delivery of the 5-fluorouracil anticancer drug: a DFT approach.

The development of effective drug delivery vehicles is essential for the targeted administration and/or controlled release of drugs. Using first-principles calculations, the potential of alkali metal (AM = Li, Na, and K) decorated C fullerenes for delivery of 5-fluorouracil (5FU) is explored. The adsorption energies of the 5FU on a single AM atom decorated C are -19.

Electrochemical reduction of NO catalyzed by boron-doped C fullerene: a first-principles study.

The electrochemical reduction of nitrogen monoxide (NO) is one of the most promising approaches for converting this harmful gas into useful chemicals. Using density functional theory calculations, the work examines the potential of a single B atom doped C fullerene (CB) for catalytic reduction of NO molecules. The results demonstrate that the NO may be strongly activated over the B atom of CB, and that the subsequent reduction process can result in the formation of NH and NO molecules at low and high coverages, respectively.

Ca functionalized N-doped porphyrin-like porous C as an efficient material for storage of molecular hydrogen.

It is widely known that decorating metal atoms on defective carbon nanomaterials is a useful approach to enhance the hydrogen storage capacity of these systems. Herein, density functional theory calculations are used to determine the H storage capacity of Ca functionalized nitrogen incorporated defective C fullerenes (CaCN). The strong binding, uniform distribution, and significant positive charges of the Ca atoms make this system effective material for storage of H.

Sc-functionalized porphyrin-like porous fullerene for CO storage and separation: A first-principles evaluation.

In recent years, there has been a lot of interest in capturing and storing carbon dioxide (CO) on porous materials as an efficient method for decreasing the adverse effects of this greenhouse gas on the environment and climate change. The current work introduces a Sc-decorated porphyrin-like porous fullerene (Sc@CN) as an efficient material for CO capture, storage, and separation using density functional theory calculations. While CO is physisorbed over pristine CN, the addition of Sc atoms on the N sites of CN greatly enhances CO adsorption energy.

A DFT investigation into the effects of As-doping on the electronic structure and electrochemical activity of pyrite (FeS).

Pyrite (FeS) is a semiconductor mineral with electronic structural properties that are heavily influenced by trace elements in its composition. It has been demonstrated experimentally that the reduction of Fe ions is significantly enhanced in the presence of trace arsenic (As) atoms in FeS. Using density functional theory calculations, we compare the geometric and electronic structural properties of pure and As-doped (110) pyrite surfaces.

Defect engineering-induced porosity in graphene quantum dots embedded metal-organic frameworks for enhanced benzene and toluene adsorption.

The emerging environmental issues necessitate the engineering of novel and well-designed nanoadsorbents for advanced separation and purification applications. Despite recent advances, the facile synthesis of hierarchical micro-mesoporous metal-organic frameworks (MOFs) with tuned structures has remained a challenge. Herein, we report a simple defect engineering approach to manipulate the framework, induce mesoporosity, and crease large pore volumes in MIL-101(Cr) by embedding graphene quantum dots (GQDs) during its self-assembly process.

Catalytic CO oxidation reaction over N-substituted graphene nanoribbon with edge defects.

Density functional theory calculations, including dispersion effects, are used to demonstrate how substitutional nitrogen atoms can improve the catalytic reactivity of graphene nanoribbons (GNR) with edge defects in the CO oxidation process. It is demonstrated that the addition of nitrogen impurities significantly enhances O adsorption on GNR. Carbon atoms near the edges of defects are the most active sites for capturing O molecules.

Y-shape structured azo dyes with self-transforming feature to zwitterionic form as sensitizer for DSSC and DFT investigation of their photophysical and charge transfer properties.

Two novel azo dyes with D-π-A-π-D structures were designed and synthesized to investigate the relationship between molecular structure and sensitizing performance on applying for dye-sensitized solar cells (DSSCs) in comparison with their linear counterparts. Introducing hydroxyl auxiliary groups and arranging π-conjugation length as two parallel and series structural architectures, Y-shape and linear, led to red shift in absorption wavelength and increase in absorption intensity for the Y-shape pattern providing an efficient charge transfer pathway and improved J and η of the DSSCs. Emerging a zwitterionic form, azonium structure, of the sensitizer in parallel configuration for the dyes 1a.

Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties.

The prediction of deep eutectic composition is hard and so far, has been distinguished by trial and error. Therefore, in this work, molecular dynamics simulations were performed for specifying the composition of the eutectic point of phenyl propionic acid (Phpr) and choline chloride (ChCl) mixtures. The distinctive properties of the Phpr and ChCl eutectic mixture at the composition of the eutectic point were investigated and were compared to other eutectic mixtures with the different mole fractions of Phpr and ChCl.

CuN doped graphene as an active electrocatalyst for oxygen reduction reaction in fuel cells: A DFT study.

Based on first-principles DFT calculations, copper-nitrogen embedded graphene (CuN-Gra) is introduced as an efficient electrocatalyst for oxygen reduction reaction (ORR) in fuel cells. The possible reaction mechanisms as well as the corresponding stationary points on potential energy surfaces are studied in acidic media. Our results indicate that dissociation of O over CuN-Gra cannot occur at normal condition due to its large energy barrier.