Graphene-based nanocomposites and nanohybrids for the abatement of agro-industrial pollutants in aqueous environments

Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas

“…51 The quantum descriptors presented in Table 3 were calculated using equations presented in the literature. 52 The famous Koopmans approximation 53 was used to further understand and assess the sensitivity and conductivity of the examined sensor material in terms of chemical hardness ( η ), described as the resistance of atoms or atom groups to charge transfer; 54 electronegativity ( χ ), the tendency of an atom or atom group to attract electrons; 55 chemical potential ( μ ) or electronic potential, the measure of an atom or group of atoms' likelihood of escaping its ground/non-excited state; 56 electrophilicity index ( ω ), a measure of the electron acceptor affinity to gain an additional electronic charge from the surrounding systems; 57 and chemical softness ( σ ), which accurately depicts an atom's proclivity to accept electrons/electrons. 58 As a result, these characteristics provide additional light on the reactivity, stability, and intermolecular interactions of chemical systems, as well as the electric and optical properties of the same systems, which were approximated using Koopmans' approximation and conceptual density theory.…”

Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2for NH3gas detection

“…It was also observed that the functionalization of the interactions with the doped surface on adsorption of NH 3 brought about a total decrease in the difference between the conduction band and the valence band, indicating an increase in conductivity of the gas towards the surface, as has been reported in other adsorption studies. 34 With the PBE1PBE functional the adsorption of NH 3 on the surfaces of the complexes results in a decrease in the HOMO–LUMO values, which also decreases the band gap. As presented in Table 2 , the PBE1PBE functional gives the lowest energy gap compared to the other functionals, indicating the higher conductivity and sensitivity of the adsorbate on the surfaces of MoS 2 and its doped metals.…”

Removal of Toxic Metals from Water by Nanocomposites through Advanced Remediation Processes and Photocatalytic Oxidation

“…Therefore, the present research analyses and evaluates the methods currently used to efficiently eliminate heavy metal ions from wastewater. In addition, the elimination effectiveness, chemicals added/adsorbents, beginning attentiveness, ideal treatment pH value, and other working parameters are all critical factors in determining the best approach to take [11,12]. This present review concentrates on the important principles involved in the photocatalytic oxidation and adsorption of heavy/hazardous metals utilizing advanced nanocomposites.…”