Density functional theory study of formic acid adsorption on anatase TiO(sub 2)(001): geometries, energetics, and effects of coverage, hydration, and reconstruction

Article Abstract:

Density functional theory calculations and first principles molecular dynamics simulations of formic acid adsorption on anatase TiO(sub 2)(001), the minority surface exposed by anatase TiO(sub 2) nanoparticles is presented. It was found that formic acid dissociates spontaneously on unreconstructed clean TiO(sub 2) as well as on reconstructed TiO(sub 2), on both the partially and fully hydrated surfaces, various configurations of formic acid exist and physical adsorption of formic acid on fully hydrated TiO(sub 2) was fairly strong.

Density functionals, Density functional theory, Titanium compounds

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O2 interaction and reactivity on a model hydroxylated rutile(110) surface

Article Abstract:

The chemistry of O2 on the hydroxylated TiO2 surface is determined using first-principles total energy calculations and molecular dynamics (MD) simulations. Analysis of the projected density of states indicates the possibility that these intermediates have a role in completing the surface oxidation immediately before desorption.

Italy, Analysis, Rutile, Properties, Structure, Specific gravity, Density

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