Determine the water effect on the CO2 capture and conversion on TiO2
Update: 2016-02-02 14:00:34      Author:

It is of great desire to reduce both the emission and accumulation of CO2 in the atmosphere as it is the main greenhouse and ocean acidification gas. The major source of CO2 emission is the traditional fossil fuel-fired plants. Apart from the natural photosynthesis, various strategies have been proposed to mitigate CO2 emission including carbon capture, energy conservation, and energy storage through the chemical approaches. Photo-catalytic reduction of CO2 is an efficient way to convert CO2 into synthetic fuels or other useful chemicals by harnessing the renewable solar energy.

Using the first-principles calculations combined with the periodic continuum solvation model (PCSM), a group at CSRC, led by Dr. Li-Min Liu, has explored the adsorption and reactivity of CO2 on rutile TiO2(110) surface in the water environment. The results exhibit that both adsorption structures and reactivity of CO2 are greatly affected by water co-adsorption on rutile TiO2. In particular, the solvation effect can change the most stable adsorption configuration of CO2 and H2O on rutile TiO2(110) surface. In addition, the detailed conversion mechanism of CO2 reduction is further explored in the water environment. The results reveal that the solvation effect can not only greatly decrease the energy barrier of CO2 reduction but also affect the selectivity of the reaction processes. These results show the importance of the aqueous solution, which should be helpful to understand the detailed reaction processes of photo-catalysts.


Fig. 1. Adsorption process of CO2 reduction on TiO2 (110) surface in the water environment.

For more information, please see the paper “ CO2 Capture and Conversion on Rutile TiO2(110) in the Water Environment: Insight by First-principles Calculations”, J Phys. Chem. Lett. 6 (13), 2538-2545 (2015).


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