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

Abstract

Azomethane (CH2N2) presents a notable hazard as a respiratory irritant, resulting in various adverse effects upon exposure. Environmental research seeks sensitive sensor materials for its detection. This study analyzes CH2N2 adsorption on nanocages (C1, CY1, CZ1) and pristine MgO using DFT/ωB97XD method.

Molecular Simulation of the Effect of Electron Donor/Acceptor Groups on Fluvoxamine/Serotonin Interactions as a Strategy for COVID‐19 Mitigation

“…This is predicated on the scartter maps′ discovery of peak apparitions in the eigen‘s (λ2) extraordinarily very negative zone. [53–56] . This is consistent with the study of the quantum theory of atoms in molecules that has been provided here.…”

“…The strong interactions represented by the red iso-surfaces, on the other hand, are largely induced by steric repulsion, albeit they also affect ion and molecule conformation and reactivity. This is predicated on the scartter maps' discovery of peak apparitions in the eigen's (λ2) extraordinarily very negative zone.. [53][54][55][56] This is consistent with the study of the quantum theory of atoms in molecules that has been provided here.…”

Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study

“…In the realm of computational chemistry and material science, the integration of quantum descriptors has emerged as a pivotal tool, enabling the characterization and prediction of diverse molecular properties and reactions 54 . This quantum descriptors are very essential for further investigation on the adsorption and sensing characteristic of the studied adsorbent- adsorbate interaction.…”

Adsorption and sensor performance of transition metal-decorated zirconium-doped silicon carbide nanotubes for NO2 gas application: a computational insight

“…In most cases, a shorter bond length suggests a weak interaction between the adsorbate and adsorbent. 48 The shortest interaction distances of 1.920 and 1.916 Å, corresponding to the n-site and o-site of adsorption, were found in the Cu-functionalized surfaces, indicating the weakest interactions among the studied surfaces. Alternatively, the strongest interactions were observed in the complex corresponding to the Zr@SiCNT surface, which was not functionalized.…”