Disentangling the Effects of Laser and Electron Irradiation on AgX (X = Cl, Br, and I): Insights from Quantum Chemical Calculations.

The effects on the lattice structure and electronic properties of different polymorphs of silver halide, AgX (X = Cl, Br, and I), induced by laser irradiation (LI) and electron irradiation (EI) are investigated using a first-principles approach, based on the electronic temperature (Te) within a two-temperature model (TTM) and by increasing the total number of electrons (Ne), respectively. Ab initio molecular dynamics (AIMD) simulations provide a clear visualization of how Te and Ne induce a structural and electronic transformation process during LI/EI. Our results reveal the diffusion processes of Ag and X ions, the amorphization of the AgX lattices, and a straightforward interpretation of the time evolution for the formation of Ag and X nanoclusters under high values of Te and Ne. Overall, the present work provides fine details of the underlying mechanism of LI/EI and promises to be a powerful toolbox for further cross-scale modeling of other semiconductors.

Halides and oxyhalides-based photocatalysts for abatement of organic water contaminants - An overview.

Recently, halides (silver halides, AgX; perosvkite halides, ABX3) and oxyhalides (bismuth oxyhalides, BiOX) based nanomaterials are noticeable photocatalysts in the degradation of organic water pollutants. Therefore, we review the recent reports to explore improvement strategies adopted in AgX, ABX3 and BiOX (X = Cl, Br and I)-based photocatalysts in water pollution remediation. Herein, the photocatalytic degradation performances of each type of these photocatalysts were discussed. Strategies such as tailoring the morphology, crystallographic facet exposure, surface area, band structure, and creation of surface defects to improve photocatalytic activities of pure halides and BiOCl photocatalysts are emphasized. Other strategies like metal ion and/or non-metal doping and construction of composites, adopted in these photocatalysts were also reviewed. Furthermore, the way of production of active radicals by these photocatalysts under ultraviolet/visible light source is highlighted. The deciding factors such as structure of pollutant, light sources and other parameters on the photocatalytic performances of these materials were also explored. Based on this literature survey, the need of further research on AgX, ABX3 and BiOX-based photocatalysts were suggested. This review might be beneficial for researchers who are working in halides and oxyhalides-based photocatalysis for water treatment.

Assessment of sources and fate of nitrate in shallow groundwater of an agricultural area by using a multi-tracer approach.

Nitrate isotopic values are often used as a tool to understand sources of contamination in order to effectively manage groundwater quality. However, recent literature describes that biogeochemical reactions may modify these values. Therefore, data interpretation is difficult and often vague. We provide a discussion on this topic and complement the study using halides as comparative tracers assessing an aquifer underneath a sub-humid to humid region in NE Mexico. Hydrogeological information and stable water isotopes indicate that active groundwater recharge occurs in the 8000km(2) study area under present-day climatic and hydrologic conditions. Nitrate isotopes and halide ratios indicate a diverse mix of nitrate sources and transformations. Nitrate sources include organic waste and wastewater, synthetic fertilizers and soil processes. Animal manure and sewage from septic tanks were the causes of groundwater nitrate pollution within orchards and vegetable agriculture. Dairy activities within a radius of 1,000 m from a sampling point significantly contributed to nitrate pollution. Leachates from septic tanks caused nitrate pollution in residential areas. Soil nitrogen and animal waste were the sources of nitrate in groundwater under shrubland and grassland. Partial denitrification processes helped to attenuate nitrate concentration underneath agricultural lands and grassland, especially during summer months.