The adsorption of submonolayer V on an idealized model hematite (0001) surface and subsequent oxidation under atomic O adsorption are studied by density functional theory. The preferred adsorption sites, adsorption energy and configuration changes due to V and O adsorption are investigated. It is found that in most cases V forms threefold bonds with surface O atoms, inducing a large geometry ch...

The effect of thermal treatment on spruce is examined by analyzing the fracture and hygroscopic properties. Specimens were heated at temperatures within the range 120-200 °C for 1 h. Fracture energy was measured using a single-edge notched bending test and the strain-softening index was estimated by dividing the fracture energy by the maximum load. Adsorption properties were estimated using ads...

The effects of graphene stacking are investigated by comparing the results of methane adsorption energy, electronic performance, and the doping feasibility of five dopants (i.e., B, N, Al, Si, and P) via first-principles theory. Both zigzag and armchair graphenes are considered. It is found that the zigzag graphene with Bernal stacking has the largest adsorption energy on methane, while the arm...

By using the density function theory (DFT) the adsorption of nitramine (NH2NO2) molecule on the surface of pristine and Ni functionalized of Gallium nitride nanotube (GaNNTs) is investigated. The adsorption energy of NH2NO2 molecule on the surface of pristine and Ni functionalized GaNNTs is in range ‒6.59 to ‒48.16 Kcal/mol and is physisorption type. The ∆E and ∆H values of the all adsorption m...

Adsorption of a boron nitride nanotube (BNNT) was examined toward ethylacetylene (C4H6) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of ethylacetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube has been doped with Si and Al atoms, the adsorption energy of ethylacetylene molecu...

The effect of solvent polarity on the quality of self-assembled n-octadecanethiol (C18SH) on Cu surfaces was systematically analyzed using first-principles calculations. The results indicate that the adsorption energy for C18SH on a Cu surface is -3.37 eV, which is higher than the adsorption energies of the solvent molecules. The higher adsorption energy of dissociated C18SH makes the monolayer...

objective(s): adsorption of immucillin-a (bcx4430) molecule on the pristine and n-doped tio2 anatase nanoparticles were studied using the density functional theory (dft) calculations. the adsorption energy analysis indicated that tio2+immucillin-a complexes including oc-substituted tio2 have higher adsorption energy than the complexes with ot substituted tio2, thus providing more stable configu...

Title of Document: REVIEW OF THERMAL ENERGY STORAGE TECHNOLOGIES AND EXPERIMENTAL INVESTIGATION OF ADSORPTION THERMAL ENERGY STORAGE FOR RESIDENTIAL APPLICATION Gang Li, Master of Science, 2013 Directed by: Research Professor Yunho Hwang, Ph.D. Mechanical Engineering Thermal energy storage (TES) technologies can reduce or eliminate the peak electric power loads in buildings, and utilize benefit...

The density functional theory (DFT) calculations were used to get information concerning the interaction of curcumin with pristine and N-doped TiO2 anatase nanoparticles. Three adsorption geometries of curcumin over the TiO2 anatase nanoparticles were studied in order to fully exploit the sensing properties of TiO2 nanoparticles. Curcumin molecule adsorbs on the fivefold coordinated titanium si...

We report the first six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption. Using a potential energy surface obtained by density functional theory calculations, we show that the initial decrease of the sticking probability with increasing kinetic energy in the system H2/Pd(100), which is usually attributed to the existence of a molecular adsorption ...