Ab Initio Density Functional Theory Studies of Hydrogen Adsorption at the V2O5(010) Surface

Enhancement of thermoelectrical performance in Au-ion implanted V2O5 thin films

“…16 It is a distorted orthorhombic structure, and this deformation creates its sheet formation. These properties make V 2 O 5 thin lms a suitable candidate for scientic, industrial and technological applications, including catalytic material in gas sensors, 17,18 as a dielectric constituent material in super capacitors, 19 as a high capacity storage medium and as a cathode in Li-ion batteries, 20 or as a thermoresistive material in thermal infrared detectors. 21 Metal to insulator transition (MIT) at $280 C in V 2 O 5 by lattice distortion and a structural inhomogeneity due to the vanadyl-oxygen vacancies reported recently, [22][23][24] makes V 2 O 5 a promising material for thermoelectric devices.…”

Understanding the Reactivity of the Tetrahedrally Coordinated High-Valence d0 Transition Metal Oxides toward the C−H Bond Activation of Alkanes: A Cluster Model Study

“…From the thermodynamic point of view, the strength of the resulting O−H bond is a suitable parameter. Theoretically, it is well established that hydrogen affinity could be used to probe the reactivity of different oxygen sites. − The recent cluster model, as well as the periodic slab model calculations, showed that the H atom is preferentially adsorbed on the terminal oxygen (O). Moreover, by means of kinetic experiments, Mayer and co-workers concluded that it is the hydrogen affinity that determined the ability of an oxide species to abstract an H atom.…”