Density functional study of methoxide decomposition on PdZn(100)

摘要: Reactants, products and transition state species involved in the decomposition of methoxide, CH3O to CH2O + H CH3 + O fragments on PdZn(100) surface have been studied theoretically. We used periodic slab models a density functional method compared our results those for corresponding complexes more compact PdZn(111) investigated earlier. On PdZn(100), both C–H C–O bond scission reactions were found be somewhat endothermic than (111) surface. Transition structures cleavage are similar their analogues. Similarly PdZn(111), methoxide is kinetically favored over breaking. However, even activation barrier breaking rather high. Thus, defects most probably responsible PdZn catalysts.