(509q) CO2 Functionalization Using Various Solvated Electron Precursors
AIChE Annual Meeting
2021
2021 Annual Meeting
Catalysis and Reaction Engineering Division
Poster Session: Catalysis and Reaction Engineering (CRE) Division - Virtual
Monday, November 15, 2021 - 10:30am to 12:00pm
Solvated electron precursors (SEP) are a class of molecules consisting of metal-ligand complexes with diffuse outer orbitals which surround the periphery of the complex. These are made by addition of small amounts of metal such as Li to NH3 solutions resulting in the formation of Li(NH3)4 with one outer electron. The diffuse nature of the outer, superatomic, electron orbitals lends itself well to chemical reactivity while ligand customization suggests a high degree of tunability. Quantum chemical calculations are utilized to study two SEP catalyzed mechanisms: the functionalization of CO2 by H2 to form formic acid or methyldiol and CO2 by ethane to form lactone. Together, these offer significant insight into the development of SEP catalysis. Additional ligands are tested (H2O, CH3OH, CH2NH) to examine ligand effects on solvated electrons and reaction mechanism.