A Theoretical Framework of Zinc-Decorated Inorganic Mg₁₂O₁₂ Nanoclusters for Efficient COCl₂ Adsorption: A Step Forward toward the Development of COCl₂ Sensing Materials

Abstract

Gas sensors are widely explored due to their remarkable detection efficiency for pollutants. Phosgene is a toxic gas and its high concentration in the environment causes some serious health problems like swollen throat, a change in voice, late response of nervous systems, and many more. Therefore, the development of sensors for quick monitoring of COCl 2 in the environment is the need of the time. In this aspect, we have explored the adsorption behavior of late transition metal-decorated Mg 12 O 12 nanoclusters for COCl 2 . Density functional theory at the B3LYP/6-31G(d,p) level is used for optimization, frontier molecular orbital analysis, dipole moment, natural bonding orbitals, bond lengths, adsorption energies, and global reactivity descriptor analysis. Decoration of Zn on pure Mg 12 O 12 delivered two geometries named as Y1 and Y2 with adsorption energy values of −388.91 and −403.11 kJ/mol, respectively. Adsorption of COCl 2 on pure Mg 12 O 12 also delivered two geometries (X1 and X2) with different orientations of COCl 2 . The computed adsorption energy values of X1 and X2 are −44.92 and −71.32 kJ/mol. However, adsorption of COCl 2 on Zn-decorated Mg 12 O 12 offered two geometries named as Z1 and Z2 with adsorption energy values of −455.22 and −419.04 kJ/mol, respectively. These adsorption energy values suggested that Zn decoration significantly enhances the adsorption capability of COCl 2 gas. Further, the narrow band gap and large dipole moment values of COCl 2 -adsorbed Zn-decorated Mg 12 O 12 nanoclusters suggested that designed systems are efficient candidates for COCl 2 adsorption. Global reactivity indices unveil the great natural stability and least reactivity of designed systems. Results of all analyses suggested that Zn-decorated Mg 12 O 12 nanoclusters are efficient aspirants for the development of high-performance COCl 2 sensing materials.

RETRACTED: Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

“…They were calculated using Koopmans’ approximation and are shown in Table . The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), often known for molecular descriptive energy gap computation, provide information on a compound’s electrical, optical, and biological reactivity characteristics and stability. − More chemical reactivity and simpler electron transitions from the HOMO to the LUMO are associated with a smaller energy difference or gap. A larger energy gap indicates more chemical stability, which influences how easily electrons may be transported from HOMO to LUMO.…”

“…It can be observed that carboplatin prefers to interact with the cationic sites of the sorbent via its O head. It is apparent from the obtained results that the E ads values for all interactions are negative, which indicates that there is a strong interaction between the doped clusters and carboplatin. − Thus, the type of adsorption that exists is chemisorption. Furthermore, doping AlN clusters with Na, Mg, and K causes a considerable change in the Δ E g of the surface, which also in turn affected the adsorption energies of the drug considerably.…”

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca12O12 Nanostructured Material

“…The density of states plots have been utilized to further give insight into the charge density transfer arising from intermolecular interactions of the gases with the nanostructured surface. − Partial density of states (PDOS) explicates the contributions of individual atomic and molecular orbitals to distinct quantum states in the studied nanostructured materials . The conductivities of the surfaces are also revealed from the DOS plots more explicitly.…”

Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis

“…Commonly, 4000–600 cm −1 is the range in which experimental FT‐IR spectrum most of the time is recorded, and theoretical spectrum with harmonic frequencies, intensities of the vibrational bands, and nature of vibrational modes for compounds 1 – 16 were examined by utilizing DFT/B3LYP/6‐31G(d,p) level of theory. [ 48,87,94–100 ] Tables 7–10 enclose the important theoretical and experimental FT‐IR descriptions along with the mode of vibrations.…”