Adsorption and Activation of Methane on the (110) Surface of Rutile-type Metal Dioxides

• DOI: 10.1021/acs.jpcc.8b03184
• Publication Date: 2018-06-20T14:25:46Z
• Authors: Yuta Tsuji; Kazunari Yoshizawa
• Keywords: Rutile; Bond cleavage

Methane strongly adsorbs on the (110) surface of IrO2, a rutile-type metal dioxide. Its C–H bond is facilely dissociated even below room temperature, as predicted in few theoretical works and actually observed recent experimental study. Thence, three questions are posed answered this paper: First, why does methane adsorb IrO2 so strongly? Second, active for breaking reaction? Third, there any other dioxide that more than IrO2? A second-order perturbation theoretic approach successfully applied to analysis electronic structure methane, which found be significantly distorted surface. Regarding first point, it clarified an attractive orbital interaction between Ir 5dz2 methane's highest occupied molecular leads strong adsorption. As second strength atom CH3 fragment generated after scission correlated well with activation barrier. substantial bonding CH3's nonbonding dz2 hints at Ir–CH3 hence high catalytic activity ensues. Last but not least, β-PtO2, dioxide, identified catalyst IrO2. Here again, line explanation tremendous help. This paper intersection theoretical, catalytic, inorganic, physical chemistry. Also, should serve model design study metal-oxide catalysts methane.