Water is a fundamental resource, yet various contaminants increasingly threaten its quality, necessitating effective remediation strategies.

The utilization of biochar, derived from agricultural waste, has garnered attention as a valuable material for enhancing soil properties and serving as a substitute adsorbent for the elimination of hazardous heavy metals and organic contaminants from wastewater. In the present investigation, amide-modified biochar was synthesized via low-temperature pyrolysis of rice husk and was harnessed for the removal of Cr(VI) from wastewater. The resultant biochar was treated with 1-[3-(trimethoxysilyl) propyl] urea to incorporate an amide group. The amide-modified biochar was characterized by employing Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), and X-ray diffraction (XRD) techniques. During batch experiments, the effect of various parameters, such as adsorbent dosage, metal concentration, time duration, and pH, on Cr(VI) removal was investigated. The optimal conditions for achieving maximum adsorption of Cr(VI) were observed at a pH 2, an adsorbent time of 60 min, an adsorbent dosage of 2 g/L, and a metal concentration of 100 mg/L. The percent removal efficiency of 97% was recorded for the removal of Cr(VI) under optimal conditions using amide-modified biochar. Freundlich, Langmuir, and Temkin isotherm models were utilized to calculate the adsorption data and determine the optimal fitting model. It was found that the adsorption data fitted well with the Langmuir isotherm model. A kinetics study revealed that the Cr(VI) adsorption onto ABC followed a pseudo-second-order kinetic model. The findings of this study indicate that amide-functionalized biochar has the potential to serve as an economically viable substitute adsorbent for the efficient removal of Cr(VI) from wastewater.

Three adamantane-1,3,4-thiadiazole hybrid derivatives namely; N-ethyl-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amine I, N-(4-fluorophenyl)-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amine II and (4-bromophenyl)-5-(adamantan-1-yl)-N-1,3,4-thiadiazole-2-amine III, have been synthesized and crystal structures have been determined at low temperature. The structures revealed that the orientation of the amino group is different in non-halogenated structures. Intra- and intermolecular interactions were characterized on the basis of the quantum theory of atoms-in-molecules (QTAIM) approach. Intermolecular interaction energies for different molecular pairs have been obtained using the PIXEL method. Hirshfeld surface analysis and 2D-fingerprint plots revealed that the relative contributions of different non-covalent interactions are comparable in compounds with halogen (Br and F) substitutions. Crystal structures of II and III show isostructural behaviour with 1D supramolecular constructs. In all three structures, the N–H⋯N hydrogen bond was found to be stronger among other noncovalent interactions. The H–H bonding showed a closed shell in nature and played significant roles in the stabilization of these crystal structures.

In the present work, several properties of fluoroperovskites are computed and examined through the approximations of trans- and blaha-modified Becke–Johnson (TB-mBJ) and generalized gradient approximation of Perdew–Burke–Ernzerhof (GGA-PBE) integrated within density functional theory (DFT). The lattice parameters for cubic TlXF3 (X = Be, Sr) ternary fluoroperovskite compounds at an optimized state are examined and their values are used to calculate the fundamental physical properties. TlXF3 (X = Be and Sr) cubic fluoroperovskite compounds contain no inversion symmetry and are thus a non-centrosymmetric system. The phonon dispersion spectra confirm the thermodynamic stability of these compounds. The results of electronic properties clarify that both the compounds possess a 4.3 eV of indirect band gap from M–X for TlBeF3 and a direct band gap of 6.03 eV from X–X for TlSrF3, which display that both compounds are insulators. Furthermore, the dielectric function is considered to explore optical properties like reflectivity, refractive index, absorption coefficient, etc., and the different types of transitions between the bands were investigated by using the imaginary part of the dielectric function. Mechanically, the compounds of interest are computed to be stable and possess high bulk modulus values, and the ratio of “G/B” is higher than “1”, which indicates the strong and ductile nature of the compound. Based on our computations for the selected materials, we deem an efficient application of these compounds in an industrial application, which will provide a reference for future work.