One of the main challenges of the 21st century is the reduction of CO2 emissions into the atmosphere by replacing fossil fuels with renewable energy sources. The CO2pCat research project aims at developing a multivariate metal organic framework (MTV-MOF) involving functionalized linker cooperation for the selective hydrogenation of CO2 to methanol. Methanol is a versatile liquid and an ideal CO2 derivative when made by renewable hydrogen sources. However, efforts to perform this reaction with heterogeneous and homogeneous catalysts under mild conditions have failed at achieving high conversion with high selectivity. A combined approach, immobilizing well-defined molecular catalysts on porous materials has only yielded reduction of CO2 to formate. The use of MOFs with Cu(I) functionalized Zr-nodes leads to ethanol and requires a photosynthesizer to stabilize the catalyst. In CO2pCat, these limitations will be overcome by using linkers able to: 1) hold, and stabilize the active catalyst; 2) promote the cooperative activation of H2 via metal-ligand bifunctionality; and 3) promote the cooperative hydrogenation of formic acid via catalyst-amine cooperation. In order to achieve these goals, state-of-the-art computational methods and machine learning techniques will be used to design these linkers. The systems designed in silico will be implemented experimentally by using the recent advances in MOF synthesis by postsynthetic strategies. Computational methods combined with kinetic experiments will be used to get mechanistic insight into the cooperative activation of H2 and formic acid on reported and newly developed systems. In total, CO2pCat will provide chemical understanding on CO2 hydrogenation processes, a large database of catalyst-linkers able to hydrogenate CO2, and a single-site heterogeneous catalyst for the hydrogenation of CO2 to methanol.
Project leader: Ainara Nova
Institution: Senter for materialvitenskap og nanoteknologi