Microkinetic modeling of CO2 hydrolysis over Zn-(1,4,7,10-tetraazacyclododecane) catalyst based on first principles: Revelation of rate-determining step

- First DFT study of complete catalytic cycle of CO2 hydrolysis by Zn-tetra.
- Microkinetic model built based on first principles reveals rate-determining step.
- Analytical rate expression aids experimentalists in biomimetic catalyst design.
- New insight into the pH dependence of the rate of carbon dioxide hydrolysis.