In this research, first-principles calculations were carried out within the density functional theory (DFT) framework, using LDA and GGA, in order to study the structural, elastic, electronic and thermal properties of InAs in the zincblende structure. The results of the structural properties (a, B 0 , ) agree with the theoretical and experimental results reported by other authors. Additionally, the elastic properties, the elastic constants (C 11 , C 12 and C 44 ), the anisotropy coefficient (A) and the predicted speeds of the sound ( , , and ) are in agreement with the results reported by other authors. In contrast, the shear modulus (G), the Young's modulus (Y) and the Poisson's ratio (v) show some discrepancy with respect to the experimental values, although, the values obtained are reasonable. On the other hand, it is evident the tendency of the LDA and GGA approaches to underestimate the value of the band-gap energy in semiconductors. The thermal properties (V, , θ D y C V ) of InAs, calculated using the quasiharmonic Debye model, are slightly sensitive as the temperature increases. According to the stability criteria and the negative value of the enthalpy of formation, InAs is mechanically and thermodynamically stable. Therefore, this work can be used as a future reference for theoretical and experimental studies based on InAs.
Precursores catalíticos de polioxometalatos de FeMo, CoMo y NiMo tipo Anderson-Evans soportados sobre zeolita β en la hidrodesulfuración de tiofeno fue investigada. Los sólidos fueron caracterizados por análisis elemental (ICP plasma), área específica (SBET), difracción de rayos X (DRX) y espectroscopía infrarroja (FTIR). El soporte se impregnó con una solución acuosa del heteropolioxomolibdatos tipo Anderson-Evans de FeMo, CoMo y NiMo. El análisis elemental de Fe, Co, Ni y Mo dio resultados de acuerdo con la exactitud experimental de las relaciones atómicas nominales para cada precursor. La presencia de zeolita β, (NH4)3[FeMo6O24H6]•7H2O, (NH4)3[CoMo6O24H6]•7H2O y (NH4)4[NiMo6O24H6]•5H2O se verificó por DRX, mientras que el FTIR permitió asignar los estiramientos y flexiones de los grupos funcionales presentes en la estructura del heteropolioxomolibdato Anderson-Evans y la zeolita β. Los precursores catalíticos FeMo6/zeolita β, CoMo6/zeolita β y NiMo6/zeolita β mostraron mayor área específica (204-268 m2/g) que los heteropolioxomolibdatos tipo Anderson-Evans (1-3 m2/g). Los catalizadores provenientes de heteropolioxometalatos tipo Anderson-Evans de FeMo, CoMo y NiMo soportados en zeolita β presentaron mayor actividad HDS que los precursores no soportados (FeMo6/zeolita β y CoMo6/zeolita β), lo cual está asociado a la formación de mayor número de sitios activos.
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