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Title: Highly Efficient and Selective Methanol Production from Paraformaldehyde and Water at Room Temperature

In this paper, an efficient catalytic system using a water-soluble iridium complex, Cp*IrL(OH 2) 2+ (Cp* = pentamethylcyclopentadienyl, L = 2,2',6,6'-tetrahydroxy-4,4'-bipyrimidine), was developed for highly selective methanol production at room temperature (initial turnover frequency of 4120 h –1) with a very high yield (93%). This catalytic system features paraformaldehyde as the sole carbon and hydride source, leading to a record turnover number of 18200 at 25 °C. A step-by-step mechanism has been proposed for the catalytic conversion of paraformaldehyde to methanol on the basis of density functional theory (DFT) calculations. Finally, the proposed pathway holds the potential capacity to extend the scope of indirect routes for methanol production from CO 2.
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  1. National Inst. of Advanced Industrial Science and Technology (AIST), Tsukuba (Japan). Research Inst. of Energy Frontier. Dept. of Energy and Environment
  2. Brookhaven National Lab. (BNL), Upton, NY (United States). Chemistry Division
Publication Date:
Report Number(s):
Journal ID: ISSN 2155-5435
Grant/Contract Number:
Accepted Manuscript
Journal Name:
ACS Catalysis
Additional Journal Information:
Journal Volume: 8; Journal Issue: 6; Journal ID: ISSN 2155-5435
American Chemical Society (ACS)
Research Org:
Brookhaven National Lab. (BNL), Upton, NY (United States); National Inst. of Advanced Industrial Science and Technology (AIST), Tsukuba (Japan)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); ENEOS Hydrogen Trust Fund (Japan)
Country of Publication:
United States
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; homogeneous catalysis; iridium complexes; methanol production; proton-responsive ligand; transformation of paraformaldehyde
OSTI Identifier: