Interaction Between CH_3OH and Matel Ions:Theorital Studies

The interaction between several kinds of metal ions loaded on TiO2 and the target product CH3OH in the photoreduction of CO2 with H2O has been calculated with DFT at B3LYP level.The results revealed that metal ions at the ground state and low coordinate number dissociated CH3OH by seized its hydroxyl radicals,while metal ions at hyper coordinate number and the most part of charge neutralized affected the geometry structure of CH3OH little.Low valence metal ions and intermediate valence metal ions which coordinate number is 4 or upwards have no much effect to CH3OH.In the practical reaction,there is almost no opportunity for hyper valence and low coordinate number metal ions to touch low yield CH3OH,therefore the probability for dissociation of CH3OH is minimal and metal ions loaded on TiO2 have no resistance to the desorption of CH3OH.