Having a highly selective and reasonable catalyst for hydrogenating alkynes, especially acetylene, to alkenes would be an asset for hydrocarbon processing and industrial catalysis. In addition, utilizing a 3d metal in place of a more expensive noble metal would be more economical. A DFT study was conducted on utilizing 3d metal pincer ligand complexes to selectively reduce acetylene but not ethylene and to elucidate the thermodynamics of the mechanism.

A DFT study of 3d metal catalyzed selective reduction of acetylene in the presence of ethylene

ACS Fall 2021

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