Catalytic conversion of CO2 into liquid fuels and other value-added chemicals is a promising alternative to controlling CO2 emission. Developing highly selective catalysts for CO2 conversion becomes a focused research area in catalysis. Key to many catalytic CO2 conversion processes is the adsorption of CO2 on the surface of the catalysts. Over past few years, we performed DFT computational studies on the activated CO2 adsorption on the surfaces of oxides of the aluminum group elements, including Al2O3, Ga2O3 and In2O3. We focused on the role of these oxides as support to transition metals in activated CO2 adsorption and hydrogenation as well as the mechanistic aspect of the processes.  We mapped out reaction pathways for CO2 hydrogenation to methanol on the In2O3(110) surface and a model Pd/In2O3 catalyst. Preliminary experimental studies have been conducted to test some of the theoretical predictions through collaborations.

Catalytic CO<sub>2</sub> activation and hydrogenation based on first principles computational analysis

248th National Meeting (2014)

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Catalytic CO2 activation and hydrogenation based on first principles computational analysis

Catalytic CO₂ activation and hydrogenation based on first principles computational analysis