Acaricides in agriculture: balancing livestock health and environmental well-being in Trans-Nzoia County, Kenya.

Extensive use of chemicals in food production, although useful, has profound implications. Acaricides, extensively used to control ticks and mites in livestock farming, can leave harmful residues that pose risks to unintended organisms such as plants, insects, people, and other animals. Thus, limiting non-target exposure to acaricides is critical.

Unlocking the adsorptive effectiveness of naturally occurring heulandite zeolite for the removal of PO and NO anions from wastewater.

The mitigation of high levels of phosphate (PO) and nitrate (NO) ions in water bodies, particularly in agricultural wastewater, holds paramount importance in curbing eutrophication within aquatic ecosystems. Herein, using experimental and computational techniques, the study explored the potential of naturally occurring South Africa heulandite (HEU) zeolite for the removal of PO and NO ions from synthetic wastewater in batch mode. The percentage removal of PO and NO was 59.

Application of South African heulandite (HEU) zeolite for the adsorption and removal of Pb and Cd ions from aqueous water solution: Experimental and computational study.

The capacity of South African Heulandite HEU zeolite to remove Pb and Cd ions from aqueous solution was investigated using batch experiments and molecular simulations studies. The effect of different factors on the adsorption of these ions onto the zeolite was investigated; contact time, initial metal ion concentration and the amount of HEU adsorbent. Molecular simulations was done using Monte Carlo and density functional theory.

Theory guided engineering of zeolite adsorbents for acaricide residue adsorption from the environment.

Context: Zeolites have attracted attention for their potential in adsorbing environmental contaminants. However, contaminants, such as acaricides used extensively in livestock production to control ticks and mites, have received limited exploration regarding their adsorption onto zeolite surfaces. This study aimed to identify the most appropriate zeolite frameworks for the adsorption of acaricide residues, deduce the mechanism underlying the adsorption process, and evaluate the impact of surface modification on the adsorption capabilities of zeolites.

Cobalt group transition metals (TM: Co, Rh, Ir) coordination of S-doped porphyrins (TM_S@PPR) as sensors for molecular SO gas adsorption: a DFT and QTAIM study.

Context: The intricate challenges posed by SO gas underscore the imperative for meticulous monitoring and detection due to its adverse effects on health, the environment, and equipment integrity. Hence, this research endeavors to delve deeply into the intricate realm of transition-metals functionalized sulfur-doped porphyrins (S@PPR) surfaces through a comprehensive computational study. The electronic properties revealed that upon adsorption, Ir_S@PPR surface reflects the least energy gap of 0.

A data-guided approach for the evaluation of zeolites for hydrogen storage with the aid of molecular simulations.

Context: This study employs a data-guided approach to evaluate zeolites for hydrogen storage, utilizing molecular simulations. The development of efficient and practical hydrogen storage materials is crucial for advancing clean energy technologies. Zeolites have shown promise as potential candidates due to their unique porous structure and tunable properties.

Mechanism and dynamics of Baeyer-Villiger oxidation of furfural to maleic anhydride in presence of HO and Au clusters.

Context: The increasing demand for fuels and chemicals in the world has prompted the exploration of various forms of renewable energy resources. Using C5-based furfural as the platform to replace the fossil energy resources is greatly attractive because of its abundance and environmental friendliness. Here we study the activity, selectivity, and possible reaction pathways for the Baeyer-Villiger oxidation of furfural over small Au clusters using hydrogen peroxide as oxidant.

Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for HS gas applications: intuition from computational study.

This comprehensive study was dedicated to augmenting the sensing capabilities of Ni@GP_PEDOT@HS through the strategic functionalization with nitrogen, phosphorus, and sulfur heteroatoms. Governed by density functional theory (DFT) computations at the gd3bj-B3LYP/def2svp level of theory, the investigation meticulously assessed the performance efficacy of electronically tailored nanocomposites in detecting HS gas-a corrosive byproduct generated by sulfate reducing bacteria (SRB), bearing latent threats to infrastructure integrity especially in the oil and gas industry. Impressively, the analysed systems, comprising Ni@GP_PEDOT@HS, N_Ni@GP_PEDOT@HS, P_Ni@GP_PEDOT@HS, and S_Ni@GP_PEDOT@HS, unveiled both structural and electronic properties of noteworthy distinction, thereby substantiating their heightened reactivity.

Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO trapping.

In view of the numerous environmental hazards and health challenges linked to sulfur (iv) oxide (SO), an indirect greenhouse gas, and the resultant need to develop efficient gas nanosensor devices, this research had as its principal focus on the theoretical evaluation of the gas sensing potential of metals: Ag, Au and Cu functionalized silicon-doped quantum dots (Si@QD) for the detection and adsorption of SO gas investigated using the first-principles density functional theory (DFT) computation at the B3LYP-D3(BJ)/def2-SVP level of theory. Eight (8) possible adsorption modes: SO_O_Si@QD, SO_O_Ag_Si@QD, SO_O_Au_Si@QD, SO_O_Cu_Si@QD, SO_S_Si@QD, SO_S_Ag_Si@QD, SO_S_Au_Si@QD, and SO_S_Cu_Si@QD were considered based on SO interactions with the studied materials at the -S and -O sites of the SO molecule. The counterpoise correction (BSSE) showed that five of the eight interactions had favorable E values ranging from -0.

Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives.

All dyes conduct but at different degrees of absorption; it is interesting to study the degree of conductivity and absorptivity of novel reactive azo-dyes in respect to dye-sensitized solar cells (DSSCs) to ascertain their viability for such applications. In this study, four novel reactive azo-dyes were experimentally synthesized from -aminobenzaldehyde, 4-amino-3-nitrobenzaldehyde, and aniline through series of condensation and coupling reactions. The various functional groups, molecular connectivities, and molecular weight of the various fragments of the synthesized dyes were elucidated using the GC-MS, FT-IR, UV-vis, and NMR respectively.

Correction: A hexagonal Ni cluster protected by 2-phenylethanethiol for catalytic conversion of toluene to benzaldehyde.

Correction for 'A hexagonal Ni cluster protected by 2-phenylethanethiol for catalytic conversion of toluene to benzaldehyde' by Anthony M. S. Pembere et al.

A hexagonal Ni cluster protected by 2-phenylethanethiol for catalytic conversion of toluene to benzaldehyde.

We have synthesized single crystals of a 2-phenylethanethiol-protected Ni6 nanocluster, namely Ni6(C8H9S)12, which shows a hexagonal metallic core structure and reasonable stability. Interestingly this cluster is found to be an excellent candidate for the catalytic oxidation of toluene to benzaldehyde, with 100% conversion and 91% selectivity, showing application potential as an aromatic aldehyde in industry. Using DFT calculations, we rationalize the catalytic reaction mechanism for the conversion of toluene to benzaldehyde, and demonstrate that the presence of H2O2 initiates the Ni6 cluster via a highly exothermic step to form a Ni6O* intermediate which then results in active sites for the oxidation of toluene.

How Partial Atomic Charges and Bonding Orbitals Affect the Reactivity of Aluminum Clusters with Water?

We present here a further insight on the hydrogen evolution reactions (HER) of aluminum clusters with one and multiple water molecules. Along with natural bond orbital (NBO) and frontier molecular orbital (FMO) analysis, we compared the reactivities of both anionic and neutral Al, Al, Al, and Al clusters with water in gas phase. It is found that electron flow interactions between these typical Al clusters and HO initiate their reactions, allowing varied charge distribution on the cluster.

Small gold clusters catalyzing the conversion of glycerol to epichlorohydrin.

The conversion of glycerol to epichlorohydrin (GTE) is of great interest because the product is widely used in plastics, rubbers and adhesives, and also contributes to the disposal of the reactant glycerol, a major by-product in biodiesel production. Here we find effective catalysis by small gold clusters for the GTE reaction in water with an enhanced selectivity towards the desired product. Along with natural bond orbital (NBO) analysis rationalizing the donor-acceptor charge-transfer interactions, we illustrate the mechanism for bond activation in the reactants and intermediates over gold cluster catalysts, and present thermodynamically and kinetically favoured reaction pathways for dehydrochlorination in GTE processes.

Jones oxidation of glycerol catalysed by small gold clusters.

We present here a joint theoretical and experimental study on the oxidation reactivity of glycerol catalysed by chemically pure small Au clusters in the absence and presence of HO. From high-resolution mass spectrometry, fruitful products of glyceraldehyde, glyceric acid, tartronic acid, mesoxalic acid and glycolic acid are observed pertaining to the successive Jones oxidation process associated with C-O and C-H bond activation. We then fully demonstrate the reaction pathways on the basis of a complementary-active-sites mechanism, revealing the favourable dehydration of glycerol followed by oxidation to form glyceraldehyde and carboxylic acids in the presence of small Au clusters and HO.