Structure and chemical activity of transition metal and metal oxide catalysts: An insight from theoretical DFT studies

The present theoretical DFT study discusses the structure and chemical activity of transition metal and metal oxide catalysts within the well-known cluster approach. Selective oxidation of carbon monoxide on gold supported on titania (Au/TiO 2 (110)) as well as some key points in understanding the effect of non-metal doping on TiO2 with the aim to increase its photocatalytic functionality have been briefly discussed. It was shown that Au (with formal oxidation state equal to plus one) stabilized on water-assisted and vacancy containing TiO 2 (110) can explain selective oxidation of CO. Here binding of O 2 with the vacancy site is energetically preferable than its adsorption on an Au site. Conversely, CO adsorbs on an Au center of Au/TiO 2 (110) which is energetically much more profitable than its interaction with the oxygen vacancy site. Also, carbon and nitrogen doping on TiO 2 (110) leads to two different structures. Energetically most profitable is that carbon occupies an interstitial position in deep bulk while nitrogen replaces the protruded oxygen atom and forms a surface N-H group.