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Title: First principles density functional theory study of Pb doped α-MnO 2 catalytic materials

Here, the impact of Pb in the tunnels of manganese oxide octahedral molecular sieves on chemical state of Mn species and lattice oxygen were investigated utilizing density functional theory calculations. The results show that the Pb dopant in the tunnels of OMS-2 could reduce the average valence states of Mn. The lower energy required for bulk oxygen defects formation in Pb-OMS-2 validates the activation of lattice oxygen by inclusion of tunnel dopant. The inclusion of Pb promotes the catalytic oxidation activity of OMS-2 by reducing the energy required for the surface lattice oxygen migration during the Mars – van Krevelen oxidation process.
 [1] ;  [1] ;  [1] ;  [1] ;  [2] ;  [3] ;  [4]
  1. Wuhan Inst. of Technology, Wuhan (China). Key Lab. for Green Chemical Process of Ministry of Education and School of Chemical Engineering and Pharmacy
  2. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
  3. Washington State Univ., Pullman, WA (United States). Bioproducts, Sciences and Engineering Lab. and Dept. of Biological Systems Engineering
  4. East China Inst. of Chemical Technology, Shanghai (China). School of Chemical Engineering
Publication Date:
Grant/Contract Number:
2013CFA091; 2016CFA079
Accepted Manuscript
Journal Name:
Chemical Physics Letters
Additional Journal Information:
Journal Volume: 695; Journal Issue: C; Journal ID: ISSN 0009-2614
Research Org:
National Energy Technology Lab. (NETL), Pittsburgh, PA, and Morgantown, WV (United States)
Sponsoring Org:
USDOE Office of Fossil Energy (FE); Hubei Provincial Natural Science Foundation (China)
Country of Publication:
United States
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Density functional theory; Cryptomelane-type manganese oxides; Pb dopant; Oxygen vacancy; Catalytic oxidation
OSTI Identifier: