Adsorption of hydrazine on the perfect and defective copper (111) surface: A dispersion-corrected DFT study

Hydrogen Generation from Additive-Free Formic Acid Decomposition Under Mild Conditions by Pd/C: Experimental and DFT Studies

“…The inner electrons were represented by the projector-augmented wave (PAW) pseudopotentials considering also non-spherical contributions from the gradient corrections [55]. All the calculations include the long-range dispersion correction approach by Grimme [56,57], which is an improvement on pure DFT when considering large polarizable atoms [58][59][60][61][62][63]. We included a self-consistent aqueous implicit solvation model [64,65].…”

“…Ammonia decomposition has been also studied at temperatures below 500 K showing a significant reduction in activation energy when using carbon nanotubes catalysts promoted with cesium [14]. Metal hydrides such those of Mg-Al-Fe has been reported to achieve a maximum rate of 499.5 ml min −1 g −1 of hydrogen at 25 °C for Mg 60 -Al 30 -Fe 10 (wt%) in 0.6 mol l −1 NaCl solution [15]. One of the most promising solutions consists on the utilization of hydrous hydrazine as reagent [16].…”

Effect of Lubricants and Annealing Treatment on the Electrical Conductivity and Microstructure of Rolled Copper Foil

“…Processing methods have been used to introduce a variety of defects; this limits the movement of lattice dislocations and increases the scattering of conduction electrons at these defects, thus increasing the electrical resistivity of the metal and reducing its electrical conductivity. 10,11 Thus these two essential properties, high electrical conductivity and high surface quality, are not always consistently achieved throughout the copper-rolling process. 12,13 Ren 14,15 studied the effect of alloy content and annealing treatment on the electrical resistivity of crystalline constantan foil under cycle loading, in an attempt to assess fatigue life.…”

Selectivity of Ni-based surface alloys toward hydrazine adsorption: A DFT study with van der Waals interactions

“…A c c e p t e d M a n u s c r i p t 4 low-index copper surface and defective copper surface [18][19][20]. Unfortunately, to the best of our knowledge, few theoretical analyses are carried out to systematically investigate the origin of the enhanced catalytic activity of N 2 H 4 on Ni-based alloy catalysts.…”

“…Based on this, we carried out a systematic study of hydrazine adsorption on a series of Ni-M (M=Fe, Pt, Ir, Pd and Rh) surface alloy films supported on Ni(111). In order to get a better understanding of how hydrazine interact with the catalyst, a dispersion corrected DFT calculations have been performed on the Ni-based surface alloys, since the inclusion of van der Waals (vdW) forces into standard DFT calculations often results in a considerable change of the adsorption properties [20,25]. In our study, the structural and energetic properties of hydrazine were investigated on the various Ni-based surface alloy films supported on Ni(111), and we analyzed the effect of vdW interactions on the hydrazine adsorption on every surface.…”