Mechanism and regioselectivity for the reactions of propylene oxide with X(100)-2x1 surfaces (X = C, Si, Ge): A density functional cluster model investigation

Density functional cluster model calculations are performed to explore the mechanism and regioselectivity for the reactions of propylene oxide with X(100)-2x1 surfaces (X = C, Si, Ge). It is demonstrated that the reactions of propylene oxide with X(100)-2x1 surfaces (X = C, Si, Ge) are barrierless and highly exothermic, whereas the reaction of propylene oxide with the C(100)-2x1 surface could be kinetically prohibited at room temperature.