CH activation by PtX (X = F, Cl, Br, I).

Reactions of PtX (X = F, Cl, Br, I) with methane have been investigated at the density functional theory (DFT) level. These reactions take place more easily along the low-spin potential energy surface. For HX (X = F, Cl, Br, I) elimination, the formal oxidation state of the metal ion appears to be conserved, and the importance of this reaction channel decreases in going as the sequence: X = F, Cl, Br, I.

Theoretical study on water behavior on the copper surfaces.

We calculated the adsorption of H, O, OH, and HO and the dissociation of HO molecule on the Cu(111), Cu(100), and Cu(110) surfaces using density functional theory. H, O, and OH tend to adsorb stably at the highly coordinated dh and h sites on the Cu(111) and Cu(100) surfaces. OH and H tend to adsorb on sb site on the Cu(110) surface.

Theoretical study on water adsorption and dissociation on the nickel surfaces.

Using density functional theory methods, HO dissociation was investigated on the Ni(111), Ni(100), and Ni(110) surfaces. H and O atom as well as OH species adsorb stably at the high coordination sites. While on the Ni(110) surface, the OH species prefers at the twofold short bridge site because the adsorption on the fourfold hollow site is less feasible due to the increased distances between the nickel atoms.

Effect of potassium on carbon adsorption on the Co(0001) surface.

The effect of potassium on carbon adsorption and deposition on the Co(0001) surface was studied on the basis of theoretical calculations. Thermodynamically, the surface C species is expected, and C dimer may be a critical elementary unit. With the increase of carbon coverage, a fraction of the carbon atoms may diffuse into the subsurface.