Origin of CO<sub>2</sub> as the main carbon source in syngas-to-methanol process over Cu: theoretical evidence from a combined DFT and microkinetic modeling study
Dongyang Xu, Panpan Wu, Bo Yang
Abstract
A theoretical study combining DFT and microkinetic modeling provides evidence that CO<sub>2</sub> is the main carbon source in methanol synthesis from syngas (CO, CO<sub>2</sub> and H<sub>2</sub>) over Cu.
Topics & Concepts
SyngasMethanolCatalysisProcess (computing)Carbon fibersMaterials scienceChemistryChemical engineeringComputer scienceOrganic chemistryEngineeringComposite numberComposite materialOperating systemCatalysts for Methane ReformingCO2 Reduction Techniques and CatalystsCatalytic Processes in Materials Science