A DFT+U investigation on methylamine decomposition catalyzed by Pt₄ cluster supported on oxygen defective rutile(110) TiO₂

Abstract

The adsorption and decomposition mechanisms of methylamine catalyzed by Pt4 cluster supported on rutile(110) titania[namely, Pt₄/TiO₂-R(110)] were investigated via density functional theory slab calculations with Hubbard corrections(DFT+U). The adsorption energies under the most stable configuration of the possible species and the energy barriers of the possible elementary reactions involved in methylamine decomposition were obtained. Through systematic calculations for the reaction mechanism of methylamine decomposition on the Pt₄/TiO₂-R(110), the most possible decomposition path is CH₃NH₂→CH₂NH₂+H→CH₂NH+2H→CHNH+3H→HCN+4H→ CN+5H, which is similar to that of methylamine dissociation catalyzed by Pt(100) surface.

Keywords

Pt₄ cluster / Methylamine decomposition / Titania / Density functional theory slab calculations with Hubbard correction

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