Application of Viscose-Based Porous Carbon Fibers in Food Processing-Malathion and Chlorpyrifos Removal.

The increasing usage of pesticides to boost food production inevitably leads to their presence in food samples, requiring the development of efficient methods for their removal. Here, we show that carefully tuned viscose-derived activated carbon fibers can be used for malathion and chlorpyrifos removal from liquid samples, even in complex matrices such as lemon juice and mint ethanol extract. Adsorbents were produced using the Design of Experiments protocol for varying activation conditions (carbonization at 850 °C; activation temperature between 670 and 870 °C; activation time from 30 to 180 min; and CO2 flow rate from 10 to 80 L h-1) and characterized in terms of physical and chemical properties (SEM, EDX, BET, FTIR). Pesticide adsorption kinetics and thermodynamics were then addressed. It was shown that some of the developed adsorbents are also capable of the selective removal of chlorpyrifos in the presence of malathion. The selected materials were not affected by complex matrices of real samples. Moreover, the adsorbent can be regenerated at least five times without pronounced performance losses. We suggest that the adsorptive removal of food contaminants can effectively improve food safety and quality, unlike other methods currently in use, which negatively affect the nutritional value of food products. Finally, data-based models trained on well-characterized materials libraries can direct the synthesis of novel adsorbents for the desired application in food processing.

Influence of Defects on the Stability and Hydrogen-Sorption Behavior of Mg-Based Hydrides.

This review deals with the destabilization methods for improvement of storage properties of metal hydrides. Both theoretical and experimental approaches were used to point out the influence of various types of defects on structure and stability of hydrides. As a case study, Mg, and Ni based hydrides has been investigated. Theoretical studies, mainly carried out within various implementations of DFT, are a powerful tool to study mostly MgH2 based materials. By providing an insight on metal-hydrogen bonding that governs both thermodynamics and hydrogen kinetics, they allow us to describe phenomena to which experimental methods have a limited access or do not have it at all: to follow the hydrogen sorption reaction on a specific metal surface and hydrogen induced phase transformations, to describe structure of phase boundaries or to explain the impact of defects or various additives on MgH2 stability and hydrogen sorption kinetics. In several cases theoretical calculations reveal themselves as being able to predict new properties of materials, including the ways to modify Mg or MgH2 that would lead to better characteristics in terms of hydrogen storage. The influence of ion irradiation and mechanical milling with and without additives has been discussed. Ion irradiation is the way to introduce a well-defined concentration of defects (Frankel pairs) at the surface and sub-surface layers of a material. Defects at the surface play the main role in sorption reaction since they enhance the dissociation of hydrogen. On the other hand, ball-milling introduce defects through the entire sample volume, refine the structure and thus decrease the path for hydrogen diffusion. Two Severe Plastic Deformation techniques were used to better understand the hydrogenation/dehydrogenation kinetics of Mg- and Mg2 Ni-based alloys: Equal-Angular-Channel-Pressing and Fast-Forging. Successive ECAP passes leads to refinement of the microstructure of AZ31 ingots and to instalment therein of high densities of defects. Depending on mode, number and temperature of ECAP passes, the H-sorption kinetics have been improved satisfactorily without any additive for mass H-storage applications considering the relative speed of the shaping procedure. A qualitative understanding of the kinetic advanced principles has been built. Fast-Forging was used for a "quasi-instantaneous" synthesis of Mg/Mg2 Ni-based composites. Hydrogenation of the as-received almost bi-phased materials remains rather slow as generally observed elsewhere, whatever are multiple and different techniques used to deliver the composite alloys. However, our preliminary results suggest that a synergic hydrogenation / dehydrogenation process should assist hydrogen transfers from Mg/Mg2 Ni on one side to MgH2 /Mg2 NiH4 on the other side via the rather stable a-Mg2 NiH0.3 , acting as in-situ catalyser.

Transition metal doping of Mg2FeH6--a DFT insight into synthesis and electronic structure.

Mg2FeH6 is a promising hydrogen storage material with one of the highest volumetric hydrogen density among the known hydrogen storage materials. However, its complicated synthesis and high temperature of hydrogen desorption limit wider applications. In this paper we study the influence of transition metal (Ni, Co, Mn) doping on the structural, electronic and hydrogen sorption properties of Mg2FeH6, using first-principles density functional theory calculations. The thermodynamics of three different synthesis routes is addressed, and all of the mentioned transition metals are found to destabilize Mg2FeH6. In addition, a detailed study of electronic structure properties, including densities of states (DOS) and charge transfer analysis (AIM), reveals that the doping with Ni, Mn and Co leads to the reduction of the direct band gap of Mg2FeH6.