The increased demand for energy triggered by economic development as well as population growth mostly generated from none renewable fossil fuels such as oil, natural gas and coal significantly increased CO2 emissions in the past decades. These emissions are believed to be, at least partly responsible for global warming and climate change. Therefore, the conversion and utilisation of carbon dioxide plays a key role in the replacement of part of the fossil fuel consumption by renewable energy, thus lowering the CO2 emission. Photocatalytic TiO2 anatase surfaces have shown great potential for adsorption and conversion of CO2, but further work is required to identify energy efficient pathways.The activation of CO2 on TiO2 anatase surfaces was investigated by first principle calculations by considering the following three aspects: (i) The adsorption of CO2 onto majority and minority surfaces of anatase was investigated revealing the most stable adsorption to take place on the (001) surface; (ii) Elementary reactions of CO2 with H in the CO2 conversion process are proposed and studied; (iii) Free energy calculation are performed to determine the thermodynamics associated with the CO2 conversion on TiO2 surfaces. The present work will demonstrate the effect of TiO2 surfaces on the capture and conversion of CO2.

CO<sub>2</sub> activation and conversion on majority and minority faces of TiO<sub>2</sub> anatase

247th National Meeting (2014)

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CO2 activation and conversion on majority and minority faces of TiO2 anatase

CO₂ activation and conversion on majority and minority faces of TiO₂ anatase