Experimental and theoretical investigations of methyl orange adsorption using boron nitride nanosheets

Abstract

Insights into observed efficient adsorption of methyl orange from water by boron nitride nanosheets are presented using theoretical studies.

Green-synthesized, pH-stable and biocompatible carbon nanosensor for Fe3+: An experimental and computational study

“…A critical part of the mechanism is the essence of the relationship between Fe 3+ and CDs, which can be inferred from their optimized geometries ( Figure 6 ). The adsorption process in the present case is physical in nature and is dominated by van der Waals attractions [ 54 ]. The molecular orbital (HOMO and LUMO) representation for Fe 3+ adsorbed CDs is shown in Figure 7 .…”

2D/2D Nanostructured System Based on WO3/WS2 for Acetone Sensor and Breath Analyzer

“…It is calculated using the energy values of higher occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) as well as the difference between HOMO and LUMO. 67 If the HLG value is low, the system's chemical activity is likely to be high. In addition, Koopman's technique was used to determine the chemical hardness, electronegativity, electrophilicity, and chemical potential for the analysis of the system's activity (Table S9).…”

“…In addition, Koopman's technique was used to determine the chemical hardness, electronegativity, electrophilicity, and chemical potential for the analysis of the system's activity (Table S9). 67,68 The energies associated with the frontier orbitals of the gas molecules and the WO From these HOMO and LUMO gap energies, the sensor response is also evaluated by using relation 8, and it is presented in Figure 9e. It is interesting to note that by this DFT interpretation, the sensor response was also found to be the maximum for WO 3 /WS 2 -acetone species of 46.98%, whereas the second highest sensor response was observed for WO 3 /WS 2 -ammonia species and the least sensor response was observed for WO 3 /WS 2 -xylene species of 20.76%.…”

“…The HOMO–LUMO gap (HLG) is used to assess the chemical activity of VOC molecules adsorbed on WO 3 /WS 2 molecules. It is calculated using the energy values of higher occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) as well as the difference between HOMO and LUMO . If the HLG value is low, the system’s chemical activity is likely to be high.…”

Adsorption of cupric, cadmium and cobalt ions from the aqueous stream using the composite of iron(II,III) oxide and zeolitic imidazole framework-8

“…With rapid industrialization and urbanization, partially treated/untreated water discharges have considerably polluted freshwater resources. These contaminated water alter the surface water quality by releasing toxic, pathogenic substances, organic and inorganic materials, toxic metals (Zhang et al 2021), pharmaceuticals and personal care products, fertilizers and radioactive compounds, etc., all of which have direct and indirect adverse impacts on human and marine life (Arif 2020;Bangari et al 2021). Among various organic and inorganic pollutants, potentially toxic metal ions are of high threat (Tchounwou et al 2012;Masindi & Muedi 2018).…”