THEORETICAL SIMULATIONS OF THE HREELS OF CO, CH2O AND CH3O ON PD(111) AND PDZN(111)

摘要

Methanol steam reforming (MSR, CH3OH + H2O  CO2 + H2) is an important means to produce hydrogen in-situ for fuel cell vehicles. Pd/ZnO is studied to replace the commonly used Cu/ZnO catalyst that suffers from metal sintering at high temperatures. The active component of Pd/ZnO catalyst is believed to be 1:1 Pd-Zn alloy. Recently the reactivity of Zn-modified Pd(111) was examined and the high resolution electron energy loss spectra (HREELS) of CH2O and CH3OH dosed on Zn-deposited Pd(111) were investigated. Species CO, CH3O, and especially CH2O are key species in elucidating the MSR mechanism. Here we report the theoretically simulated HREELS of these species on Pd(111) and PdZn(111) surfaces and compared them with the experimental results.