Chemistry Commons^™

The Dissociative Chemisorption Of Methane And Its Isotopologues On Metal Surfaces, Han Guo

Doctoral Dissertations

The dissociative chemisorption of small molecules on metal surfaces is an important step in many heterogeneous catalytic processes, and has received considerable scientific attention. In this thesis, a quantum approach based on the reaction path Hamiltonian is used to explore the dissociative chemisorption of methane and its deuterated isotopologues on several metal surfaces. The theoretical approach is described in Chapter 2. This approach treats all 15 degrees of freedom of the methane molecule, and includes the effects of lattice motion, allowing us to examine the translational and vibrational enhancements, mode- and bond-selectivity and the surface temperature dependence observed in experiments. …