Executive Summary : | Compared to conventional Carbon dioxide capture and utilization (CCU) technology, the Integrated carbon capture and utilization (ICCU) technique removes the capital associated with the regeneration and compression process required for transportation and storage. Here, the desorption process which is highly energy-intensive is replaced by an in-situ catalytic reaction step to form a fuel or chemical product. Currently, ICCU is an extremely cost-effective technology and should be prioritized as a research direction in the CCU fields. We plan to develop novel dual-functional materials (DFM) for an efficient ICCU process, as so far DFMs available still have serious shortcomings including inferior CO2 selectivity, poor electrical conductivity, bad chemical stability, high cost, etc., The project aims towards the design of novel 2d Transition Metal Oxides (TMOs) as dual functional materials for ICCU, based on a thorough understanding of the reaction mechanism through combined theoretical prediction with experimental study, especially in situ characterization techniques. Here, we propose to design 2d transition metal oxides (TMOs) as potential high-performance dual-functional materials (DFMs), where the aim is to engineer these materials by heteroatom doping, defect engineering, interfacial structure engineering, etc. through a combined computational and experimental approach. PIs plan to investigate layered as well as non-layered 2d TMO systems, including ZnO, FeOx, CuO, CoâOâ to explore and design them as novel DFMs for ICCU. DFT-based simulations will be carried out first to explore and create surface adsorption sites (doping, defects, composite engineering) and this information will be used to experimentally engineer defected 2d TMOs for COâ activation. This will be followed by detailed reaction pathways determination and electrochemical catalytic measurements toward designing novel 2d TMOs-based DFMs for ICCU. |