Mechanism (biology)

Catalysis

Philosophy

Methanol

Organic chemistry

Epistemology

Chemistry

ACS Catalysis

We present a comprehensive mean-field microkinetic model for the methanol synthesis and water-gas-shift (WGS) reactions that includes novel reaction intermediates, such as formic acid (HCOOH) and hydroxymethoxy (CH3O2) and allows for the formation of formic acid (HCOOH), formaldehyde (CH2O), and methyl formate (HCOOCH3) as byproducts. All input model parameters were initially derived from periodic, self-consistent, GGA-PW91 density functional theory calculations on the Cu(111) surface and subsequently fitted to published experimental methanol synthesis rate data, which were collected under realistic conditions on a commercial Cu/ZnO/Al2O3 catalyst. We find that the WGS reaction follows the carboxyl (COOH)-mediated path and that both CO and CO2 hydrogenation pathways are active for methanol synthesis. Under typical industrial methanol synthesis conditions, CO2 hydrogenation is responsible for ∼2/3 of the methanol produced. The intermediates of the CO2 pathway for methanol synthesis include HCOO*, HCOOH*, C...

Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation

Mechanism of Methanol Synthesis on Cu through CO₂ and CO Hydrogenation