Methane Activation by Metals and Semiconductors. Molecular Orbital Theory. Final Report, September 1986-December 1989

摘要

The atom superposition and electron delocalization molecular orbital (ASED-MO) theory and catalyst cluster models as well as ASED-band calculations have been used to study methane CH activation over a diverse set of surfaces. These include metals, oxides, a sulfide, carbide and nitride, a metal with adsorbed O, and a polyoxometallate. CC coupling reactions over molybdenum disulfide and molybdenum carbide have been included.