DFT Study of Adsorption Behavior of Nitro Species on Carbon-Doped Boron Nitride Nanoribbons for Toxic Gas Sensing.

The modifications of the electronic properties on carbon-doped boron nitride nanoribbons (BNNRs) as a response to the adsorption of different nitro species were investigated in the framework of the density functional theory within the generalized gradient approximation. Calculations were performed using the SIESTA code. We found that the main response involved tuning the original magnetic behavior to a non-magnetic system when the molecule was chemisorbed on the carbon-doped BNNR. It was also revealed that some species could be dissociated through the adsorption process. Furthermore, the nitro species preferred to interact over nanosurfaces where dopants substituted the B sublattice of the carbon-doped BNNRs. Most importantly, the switch on the magnetic behavior offers the opportunity to apply these systems to fit novel technological applications.

Electronic properties and reactivity of oxidized graphene nanoribbons and their interaction with phenol.

The effect of the oxidized functional groups on the structural, electronic, and reactivity properties of armchair graphene nanoribbons has been investigated in the framework of the density functional theory. The presence of functional groups near the edges stabilizes the oxidized graphene nanoribbons (OGNRs) more than substituting near the center. Overall, we found slight differences in the electronic properties of OGNRs concerning the pristine ones. The oxygen contribution of functional groups to the DOS is found in the conducting energy bands far from the Fermi level. Consequently, the semiconducting behavior is maintained after doping. Based on the reactivity of OGNRs, the most promising nanostructures were proposed as adsorbents studying the interaction and complexation with phenol, a critical pollutant removed mainly by hydrotreating processes (HDO) to produce bio-oil. Parallel and perpendicular phenol conformations were found towards the OGNRs in the optimized complexes driven by a physisorption process. These results provide significant insights for catalytic processes that use biomass derivatives containing phenolic compounds. The physisorption of streams containing pollutants on OGNRs could be adapted to new technological applications for the remotion of aromatic compounds under environmentally friendly operational conditions.

Synthesis of graphene oxide from agave fiberTequilana Weberby hydrothermal method.

Lignocellulosic residues are an important biomass source in Mexico, which can be considered as starting materials for obtaining carbon materials. In this work, carbon materials were produced by pyrolysis of agave fiber (AF). The results obtained revealed that the hydrothermal process was successfully used for the synthesis of carbon fibers and subsequently potentiate the production of graphite sheets and graphene oxide (GO), after determining and optimizing the reaction conditions. The formation of graphite and GO was indicated by XRD, Raman spectroscopy and TGA thermal analysis, the latter evaluated the carbon oxidation range. Scanning electron microscope showed the samples morphology and microstructure of the AFTequilana Weberand the synthesized products (Graphite-600 °C, GO-800 °C and GO-1000 °C), being all of them carbon allotropes, they presented size and variable thickness, with potential surface characteristics useful in various industrial applications. The hydrothermal and thermal processes were considered an economic and environmental way of obtaining materials under inert conditions, especially to produce GO, which is a material that has many useful properties and a plethora of new applications, like a more affordable support for catalysts, absorbent, semiconductor.