DECOMPOSITION OF METHANOL ON METAL SURFACES:BOND-ORDER CONSERVATION APPROACH

Bond-Order Conservation-Morse Potential（BOC-MP）approach hasbeen used to study the decomposition of methanol（CHOH）onFe（111）,Pd（111）,Pt（111）and Cu（111）surfaces.The result shows:The scission of O-H,C-O bond in methanol occurs on Fe,but O-H bond is activated on Cu,andO-H,C-O bonds are activated on Pd,Pt.O-H bond is broken into methoxy（CHO）,up to the final product（CO）.C-O bond is broken into(CH+HO),then leads to the formation of hydrogenated species CH,CHon Ptand Pal,while broken into either(CH+HO)or(CH+OH)on Fe.The selectivity of methanol decomposition and the thermal stability of methoxyincrease in the order of Fe<Pd<Pt<Cu.