Yttrium- and zirconium-decorated MgO-X (X = Y, Zr) nanoclusters as sensors for diazomethane (CHN) gas.

Diazomethane (CHN) presents a notable hazard as a respiratory irritant, resulting in various adverse effects upon exposure. Consequently, there has been increasing concern in the field of environmental research to develop a sensor material that exhibits heightened sensitivity and conductivity for the detection and adsorption of this gas. Therefore, this study aims to provide a comprehensive analysis of the geometric structure of three systems: CHN@MgO (C1), CHN@YMgO (CY1), and CHN@ZrMgO (CZ1), in addition to pristine MgO nanocages.

Assessing the Performance of AlN and AlP Nanostructured Materials for Alkali Metal Ion (Li, Na, K) Batteries.

This study focused on the potential of aluminum nitride (AlN) and aluminum phosphide (AlP) nanomaterials as anode electrodes of lithium-ion (Li-ion), sodium-ion (Na-ion), and potassium-ion (K-ion) batteries as investigated via density functional theory (DFT) calculations at PBE0-D3, M062X-D3, and DSDPBEP86 as the reference method. The results show that the Li-ion battery has a higher cell voltage with a binding energy of -1.210 eV and higher reduction potential of -6.