articleACS CatalysisMay 3, 2013Closed access

Active Oxygen Vacancy Site for Methanol Synthesis from CO 2 Hydrogenation on In 2 O 3 (110): A DFT Study

JYJingyun YeCLChangjun LiuDMDonghai MeiQGQingfeng Ge

Tianjin University · Southern Illinois University Carbondale · +1 more institution

Indexed incrossref

Abstract

Methanol synthesis from CO2 hydrogenation on the defective In2O3(110) surface with surface oxygen vacancies has been investigated using periodic density functional theory calculations. The relative stabilities of six possible surface oxygen vacancies numbered from Ov1 to Ov6 on the perfect In2O3(110) surface were examined. The calculated oxygen vacancy formation energies show that the D1 surface with the Ov1 defective site is the most thermodynamically favorable while the D4 surface with the Ov4 defective site is the least stable. Two different methanol synthesis routes from CO2 hydrogenation over both D1 and D4 surfaces were studied, and the D4 surface was found to be more favorable for CO2 activation and…

Citation impact

764
total citations
FWCI
4.14
Percentile
100%
References
43
Citations per year

Authors

4

Topics & keywords

Topics
Keywords
  • Chemistry
  • Methanol
  • Catalysis
  • Oxygen
  • Vacancy defect
  • Adsorption
  • Endothermic process
  • Density functional theory
UN Sustainable Development Goals
  • Clean water and sanitation
No related works found for this paper.

Funding