Theoretical study using computation calculation will be performed in parallel with experimental work. The highly efficient catalytic route for CO2 hydrogenation will be theoretically proposed. The insights prevailed in this study will be substantially beneficial for the improvement of various heterogeneous catalysts for CO2 hydrogenation to valuable chemicals. In this work, important reaction pathways along with comprehensive elementary step reactions and rate limiting steps will be identified. The insights prevailed in this study will be substantially beneficial for the improvement of various heterogeneous catalysts for CO2 hydrogenation to formic acid. Herein, the reaction mechanism of CO2 hydrogenation to formic acid on the metal (Ni, Pd, Pt and Ru) supported on CeO2, MgO and MCM-41 by means of the density functional theory (DFT) has been investigated. From our calculated results, then we will be able to select the best catalyst and supporter to test catalytic activity for CO2 hydrogenation.
2.2 Experimental work
The CO2 hydrogenation over real metal supported catalyst to produce formic acid will be focused.
The scope of the experimental study can be categorized as following.
2.2.1 Catalyst design and catalyst synthesis
Noble metal such as Ni, Pd, Pt and Ru supported on CeO2, MgO and MCM-41 will be designed and synthesized.
2.2.2 Catalyst characterization
Synthesized metal supported catalyst will be characterized to study the physical and chemical properties. The techniques such as Synchrotron-based X-ray absorption spectroscopy (XAS), Synchrotron-based X-ray diffraction (XRD), Transmission electron microscopy (TEM), N2 adsorption analysis, chemisorption analysis, will be used to give the information to support the discussion of catalytic behavior.
2.2.3 Catalytic performance
CO2 hydrogenation over those catalysts will be performed in a continuous flow using packed bed reactor. The catalytic behavior will be determined in term of catalytic activity and selectivity.
