Site-Specific Product Selectivity of Stepped Pt Surfaces for Methane Dehydrogenation

BUSNENGO, H.F.; TORIO, M.E.

JOURNAL OF PHYSICAL CHEMISTRY C

AMER CHEMICAL SOC

Año: 2020 vol. 124 p. 19649 - 19654

1932-7447

Through density functional theory (DFT) calculations, we show that, in contrast to terrace sites of Pt(211) and Pt(111), on steplike sites of Pt(211) and Pt(110)-(2 × 1), methylene is more stable than methyl. The resulting site-dependent product selectivity for methane dissociation allows us to conciliate between theory and recent reflection absorption infrared spectroscopy (RAIRS) experiments, which might open a door to new applications of vicinal surfaces of Pt in heterogeneous catalysis and as templates for nanoscale patterning of self-assembled monolayers.