Density Functional Theory Studies on the Activation of CO2 at Spinel-Oxide Surfaces

• Applicant: Dr. Joachim Paier
• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: from 2019 to 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 426182295

• Final Report Year: 2022

No abstract available

Publications

• Elucidating Surface Structure with Action Spectroscopy. Journal of the American Chemical Society, 142(5), 2665-2671.
  Liu, Yun; Wu, Zongfang; Naschitzki, Matthias; Gewinner, Sandy; Schöllkopf, Wieland; Li, Xiaoke; Paier, Joachim; Sauer, Joachim; Kuhlenbeck, Helmut & Freund, Hans-Joachim
  
• Machine Learning in Computational Surface Science and Catalysis: Case Studies on Water and Metal–Oxide Interfaces. Frontiers in Chemistry, 8.
  Li, Xiaoke; Paier, Wolfgang & Paier, Joachim
  
• Vibrational properties of CO2 adsorbed on the Fe3O4 (111) surface: Insights gained from DFT. The Journal of Chemical Physics, 152(10).
  Li, Xiaoke & Paier, Joachim
  
• Formation of carbonate and oxalate species on a Cobalt-modified Fe3O4(111) surface: Comparison of DFT+U, hybrid functionals, and the random phase approximation. Surface Science, 721, 122068.
  Li, Xiaoke & Paier, Joachim
  
• Hydrogen-bond-stabilized high density catechol monolayer on magnetite Fe3O4(111). Surface Science, 719, 122027.
  Schwarz, Florian; Pomp, Sascha; Seidel, Peter; Li, Xiaoke; Paier, Joachim & Sterrer, Martin