THE SYNTHESIS OF ORGANIC FUEL WITH CO2 AND H2O ON TiO2 SURFACE GRAFTED IN THE CARBON NANOTUBE: A DFT STUDY

摘要

The rapid increase in atmospheric CO2 leads to climate change, and it is urgent to reduce the accumulation of CO2 in the atmosphere [1]. Photoreduction of CO2 is a possible avenue to convert CO2. A number of researches focused on the photocatalytic reduction of CO2 with H2O [2-8]. The design of highly effcient and selective photocatalytic systems for the reduction of CO2 with H2O is of vital interest. Titania is one of the most widely used semiconductors for this purpose due to its strong oxidizing power, nontoxicity, and long-term photostability [9]. However, the activity of pure titania is not high enough for practical use in the photocatalytic reduction of CO2 with H2O [10]. Previous studies have demonstrated that the addition of multi-walled carbon nanotuoes (MWCNTs) as supports for TiO2 could improve the efficiency of the photocatalytic degradation of organ ics [11]. So, we want to investigate the reduction of CO2 with H2O catalyzed with the TiO2 grafted in the carbon nanotubc. This paper represents the dissociation of water into adsorbed OH and H on TiO2(l 10) surface, and it is the prelimmary work in the whole work.