DFTÂ +Â U investigation on the adsorption and initial decomposition of methylamine by a Pt single-atom catalyst supported on rutile (110) TiO2

The adsorption and initial decomposition for methylamine catalyzed by a single Pt atom supported on rutile (110) titania (namely, Pt1/TiO2-R(110)) surface have been investigated by the density functional theory slab calculations with Hubbard corrections (DFT + U). The main purpose of the work is to better understand the role of dispersed platinum metal on the surface of rutile (110) titania in the initial decomposition of methylamine. Our calculated results show that the barriers increased with the order of CH < NH < CN, which indicates that the CH bond is the easiest to decompose and the CN bond is the most difficult to break.