A systematic spin-polarized density functional theory (DFT) study of hydrogen interaction with pristine and Rh-decorated zigzag (8,0) single-walled carbon nanotubes (SWCNTs) was performed. The most stable decoration site for Rh atoms as well as atomic and molecular hydrogen adsorption inside and outside the SWCNT was studied. Hydrogen adsorption energy in Rh-decorated SWCNTs was improved compared to that of pristine nanotubes. In addition, Rh-decorated SWCNT systems present a magnetic moment. Density of states and work function (WF) were computed to study the bonding evolution and electronic structure. When hydrogen is considered on Rh-SWCNT and pristine SWCNT, the WF increased while band gap decreased compared to that of pristine SWCNT.
In this work, we studied the distribution
of V and Sb vacancies
in the rutile-type vanadium antimonate phase and the influence of
these cationic defects on the VSbO4(110) surface properties.
We performed density functional theory (DFT) calculations to compute
the energy stability of bulk supercells with different geometrical
arrangements of the metal-cation-deficient sites. Then, we built a
model of the nonstoichiometric VSbO4(110) surface, which
exhibited an extra O layer and isolated V cationsV atoms surrounded
by Sb ionsthat could act as Lewis acid sites. The density
of states (DOS) plot of this surface showed contributions of O(2p)
states, coming from surface O atoms nearest-neighbor of a V vacancy,
and V(3d) states near the Fermi level. We also studied the influence
of cation-vacancies in the formation of Brønsted acid sites.
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