CO2 fixation into methanol at Cu/ZrO2 interface from first principles kinetic Monte Carlo

Qian Lin Tang, Qi Jun Hong, Zhi Pan Liu

Research output: Contribution to journalArticlepeer-review

191 Scopus citations


The efficient fixation/utilization of CO2 has been pursued by chemists for decades. In this work, the catalytic kinetics of CO2 fixation to methanol over a binary catalyst Cu/ZrO2 is investigated by first principles kinetic Monte Carlo simulation. A Cu/ZrO2 interface model is first established and the reaction network of CO2 hydrogenation is explored. In the Cu/ZrO2 system two reaction channels to methanol are identified (i) a reverse water-gas shift reaction via CO2 decomposition to CO and (ii) the well-regarded mechanism via a formate intermediate. The theoretical selectivity is determined to be 85% for methanol and 15% for CO. The removal of the oxidative species is kinetically slow. As a result, 87% of the interface sites are covered by these oxidative species, which oxidize the interface Cu. We show that the binding strength of O atom at the interface is a critical parameter determining the activity and selectivity of the catalyst.

Original languageEnglish (US)
Pages (from-to)114-122
Number of pages9
JournalJournal of Catalysis
Issue number1
StatePublished - Apr 1 2009
Externally publishedYes


  • Carbon dioxide fixation
  • Copper-zirconia catalyst
  • Density functional theory
  • Kinetic Monte Carlo
  • Synergetic effect

ASJC Scopus subject areas

  • Catalysis
  • Physical and Theoretical Chemistry


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