Toward the Optimization of a Perovskite-Based Room Temperature Ozone Sensor: A Multifaceted Approach in Pursuit of Sensitivity, Stability, and Understanding of Mechanism.

Metal halide perovskites (MHPs) have attracted significant attention owing to their simple manufacturing process and unique optoelectronic properties. Their reversible electrical or optical property changes in response to oxidizing or reducing environments make them prospective materials for gas detection technologies. Despite advancements in perovskite-based sensor research, the mechanisms behind perovskite-gas interactions, vital for sensor performance, are still inconclusive.

Surface Modification Strategy for Enhanced NO Capture in Metal-Organic Frameworks.

The interaction strength of nitrogen dioxide (NO) with a set of 43 functionalized benzene molecules was investigated by performing density functional theory (DFT) calculations. The functional groups under study were strategically selected as potential modifications of the organic linker of existing metal-organic frameworks (MOFs) in order to enhance their uptake of NO molecules. Among the functional groups considered, the highest interaction energy with NO (5.

Linker Functionalization Strategy for Water Adsorption in Metal-Organic Frameworks.

Water adsorption in metal-organic frameworks has gained a lot of scientific attention recently due to the potential to be used in adsorption-based water capture. Functionalization of their organic linkers can tune water adsorption properties by increasing the hydrophilicity, thus altering the shape of the water adsorption isotherms and the overall water uptake. In this work, a large set of functional groups is screened for their interaction with water using ab initio calculations.