Active Site Identification and Modification of Electronic States by Atomic-Scale Doping To Enhance Oxide Catalyst Innovation

Ying Xin, Nana Zhang, Qian Li, Zhaoliang Zhang, Xiao-Ming Cao, Li-Rong Zheng, Yuewu Zeng, James Anderson

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Identification of the catalytic active site is critical to designing and developing advanced heterogeneous catalysts. Many high-precision experimental techniques, as well as computational methods, have been developed to address this problem, but identifying the active site for composite oxide catalysts still remains a challenging task due to their complexity and indiscernible microstructures. Herein, we provided a key new insight into the active site of composite oxide catalysts by in-vestigating an iron-based oxide catalyst with complex components. The dopant atoms with octahedral coordination located at substitution-sites in the Fe2O3 lattice, tune the electronic structure of the adjacent iron atoms, which act as the essential active sites for the enhanced catalytic activity. This atomic-scale doping is different from the emerging single-atom catalyst concept, in which the single atom on the support is the active site, and which would provide an alternative methodology of improving activity of heterogeneous catalysts with maximized heteroatom efficiency.
Original languageEnglish
Pages (from-to)1399-1404
Number of pages6
JournalACS Catalysis
Issue number2
Early online date3 Jan 2018
Publication statusPublished - 2018



  • Heterogeneous catalyst
  • composite oxide
  • atomic-scale doping
  • selective catalytic-reduction
  • nitrogen oxides
  • active site
  • DFT calculation
  • electronic state

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