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

The adsorption and decomposition mechanisms of methylamine catalyzed by Pt4 cluster supported on rutile(110) titania[namely, Pt 4 /TiO 2 -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 Pt 4 /TiO 2 -R(110), the most possible decomposition path is CH 3 NH 2 →CH 2 NH 2 +H→CH 2 NH+2H→CHNH+3H→HCN+4H→ CN+5H, which is similar to that of methylamine dissociation catalyzed by Pt(100) surface.