Propriedades Térmicas do (Bio)Butanol e a Fotocatálise do Grafeno com Trifenilamina Dopado com Metais para Geração de H2

Abstract

In this study, the optical properties and electronic structures of the transition metal-doped G-TPA using water as solvent were theoretically investigated in order to evaluate the efficiency in the production of photocatalytic hydrogen. in the Gaussian 09W software, using the B3LYP functional for all structures, and the base 6-31g (d) for the H, C and N atoms, and the LANL2DZ base, applying the effective potentials method for the transition metals (Ni, Pt, Pd, Fe, Os). Through the DOS of each structure an increase of accessible states in the valence layer was observed, as well as the decrease of the gap for all doping and for the structure with two and three radicals of triphenylamine. Through the UV-vis absorption spectrum, there was an improvement in absorption in the range of 490 nm to 615 nm. Another analysis carried out in the sense of energy generation was the evaluation of the thermodynamic potential of the butanol properties as complementary fuel or substitute for conventional fuels. For this, the Gaussian09W allied to the DFT was used again, but combined with the functional ones, hybrid B3LYP with the base set 6-311 ++ G (d, p) and 6-31 + G (d), G3 and G4 , in addition to the CBS / QB3 compounds. The simulations were carried out and the thermodynamic properties were found, such as: the specific molar heat at constant pressure, the enthalpy of formation and the entropy. All the properties were obtained between the temperatures 100K - 1500K and constant pressure of 1atm, in addition the enthalpies of combustion of the butanol isomers were obtained, several ternary mixtures were also proposed where it was possible to compare the enthalpy variations between the fuels: gasoline, ethanol and n-butanol.