Theoretical Approach to the CH4 Decomposition on BaTiO3(001)

Abstract

The catalytic activity of BaTiO3(001) to the methane decomposition was analyzed by employing density functional theory (DFT) with an idealized model. As it was expected, the “clean” surfaces of BaTiO3(001), TiO2-terminated and BaO-terminated showed low catalytic activity mainly due to the high energy required to break the C-H bonds of the methane molecule. Our results show that the TiO2-terminated surface requires almost six times less energy to break the first C-H bond and is approximately four times more active for the total decomposition of methane than the BaO-terminated surface. To our knowledge, to date there is no theoretical study focused on the methane decomposition on the BaTiO3(001) surfaces. This study will provide insight of the catalytic behavior of the surfaces of BaTiO3(001).