Density functional study on the bimetallic Ti _m Zr _n ( n + m ≤ 5) clusters and their interactions with H ₂

Abstract

Equilibrium geometries, stabilities, and electronic properties of small Ti m Zr n (n + m ≤ 5) clusters were investigated using the density functional method. The ground states were determined, and it was found that the larger clusters and those consisting of more Zr atoms are more stable. The electronic properties of the clusters were discussed based on HOMO-LUMO gaps, vertical ionization potentials (VIP), and vertical electron affinities (VEA). Furthermore, we studied the interactions between those clusters and molecular hydrogen, and found that in all the cases dissociative chemisorptions occurred. According to the chemisorption energies, the pure Zr clusters are relatively more active towards H 2 when compared with the others except Ti 3 Zr, which shows the highest activity. The magnetic moments of Ti m Zr n and Ti m Zr n H 2 were also compared, and the results show that the hydrogenated clusters have the same or decreased total magnetic moments with respect to the bare clusters except for Ti 3 Zr 2 .

Investigation-the-Effect-Mixing-Grain-Size-and-Epoxy-Glue-Content-on-Index-Properties-of-Synthetic-Sandstone-Sample

“…Numerous researchers have investigated the pore structure for different reservoir rocks using MIP. In [13], Zhang et al used data from MIP measurements to examine pore structure properties and permeability in several different deep sedimentary rocks, including sandstone, coarse sandstone, medium sandstone, fine sandstone, siltstone, mudstone, sandy mudstone, and conglomerate. Yang et al [14] looked at the various qualities in pore systems of Longmaxi shales and organic-rich Wufeng by applying a few complementary strategies along with MIP.…”