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This thesis is devoted to the study of activated processes at the nanoscale by means of state-of-the-art computer simulations. On the one hand, we are interested in addressing specific aspects of chemico-physical processes of great practical importance, na ...
Internal steam reforming (IR) of methane was investigated on Ni- YSZ anode supported cells, looking in particular at the effect of the steam to carbon (S/C) ratio on the degradation rate. The cells were fed with different H2O/CH4 mixtures during 100 hours ...
The effect of dye coverage of the mesoporous TiO2 electrode on the performance of dye-sensitized solar cells based on the cobalt tris(bipyridine) electrolyte and the D35 dye was studied in detail. The dye coverage was controlled by using a dye bath with di ...
A thermo-economic and environomic analysis for the integration of district heating in several power plants using carbon capture and sequestration is done. Variable district heating temperatures have been studied by evaluating the energetic and economic per ...
Graphene is theoretically expected to be a highly suitable material for spintronic and quantum computation applications. Current experimental reports assign surprisingly low spin lifetimes to graphene and related carbon structures. Recently, we showed a so ...
Methane can be an alternative fuel for vehicular usage provided that new porous materials are developed for its efficient adsorption-based storage. Herein, we search for materials for this application within the family of diamond analogues. We used density ...
Analysis of the CO2 adsorption properties of a well-known series of metal-organic frameworks M-2(dobdc) (dobdc(4-) = 2,5-dioxido-1,4-benzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Cu, and Zn) is carried out in tandem with in situ structural studies to ident ...
The mechanism of CO2 adsorption in the amine-functionalized metal-organic framework mmen-Mg2(dobpdc) (dobpdc4- = 4,4′-dioxidobiphenyl-3,3′-dicarboxylate; mmen = N,N′- dimethylethylenediamine) was characterized by quantum-chemical calculations. The material ...
We report for the first time 99.9% yield of aminocompounds and high TOFs (up to 61 s(-1)) in the liquid-phase hydrogenation of several para-substituted (-OH, -OCH3, -CH3, -H, -Br, -Cl, -COOH and -NO2) nitroaromatics over quasi-monodispersed (ca. 3.3 nm fro ...
The gas phase (1 atm, 453 K) hydrogenation of p-chloronitrobenzene (p-CNB) over a series of laboratory-synthesized and commercial Pd (1-10% wt) supported on activated carbon (AC) and non-reducible (SiO2 and Al2O3) and reducible (ZnO) oxides has been examin ...