The ability to manipulate dipole orientation in ferroelectric oxides holds promise as a method to tailor surface reactivity for specific applications. As ferroelectric domains can be patterned at the nanoscale, domain-specific surface chemistries may provide a method for fabrication of nanoscale devices. Although studies over the past 50 yr have suggested that ferroelectric domain orientation m...

We have performed CCSD(T), MP2, and DF-LMP2 calculations of the interaction energy of CO on the MgF(2)(110) surface by applying the method of increments and an embedded cluster model. In addition, we performed periodic HF, B3LYP, and DF-LMP2 calculations and compare them to the cluster results. The incremental CCSD(T) calculations predict an interaction energy of E(int) = -0.37 eV with a C-down...

Thallium (I) was removed from aqueous solution by using gamma-alumina nanoparticles (?ANPs) materials as nano adsorbents. Varied experimental conditions such adsorbent dose, agitation time, initial concentration, pH, and temperature effects were carried out in batch view of the optimization thallium adsorption identification mechanisms system ?ANPs-Tl. The pH effect indicated a remarkable incre...

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...

The SiO2 supported cobalt-iron nano catalysts were prepared by the sol-gel method. This research investigated the effects of (Co/Fe) wt.%, different Co/Fe ratio at different temperature and loading of KCl wt.% for Fisher-Tropsch synthesis (FTS). The results were showed that the catalyst containing 50 wt.% (Co/Fe)/SiO2 (Co/Fe ratio is 70/30) which promoted with 0.6 wt.% KCl is an optimal nano ca...