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Title: Water-gas-shift over metal-free nanocrystalline ceria: An experimental and theoretical study

A tandem experimental and theoretical investigation of a mesoporous ceria catalyst reveals the properties of the metal oxide are conducive for activity typically ascribed to metals, suggesting reduced Ce 3+ and oxygen vacancies are responsible for the inherent bi-functionality of CO oxidation and dissociation of water required for facilitating the production of H 2. The degree of reduction of the ceria, specifically the (1 0 0) face, is found to significantly influence the binding of reagents, suggesting reduced surfaces harbor the necessary reactive sites. The metal-free catalysis of the reaction is significant for catalyst design considerations, and the suite of in situ analyses provides a comprehensive study of the dynamic nature of the high surface area catalyst system. Finally, this study postulates feasible improvements in catalytic activity may redirect the purpose of the water-gas shift reaction from CO purification to primary hydrogen production.
 [1] ;  [2] ;  [1] ;  [3] ;  [3] ;  [4] ;  [5] ;  [6] ;  [1] ;  [5] ;  [5] ;  [1]
  1. Univ. of Connecticut, Storrs, CT (United States)
  2. Brookhaven National Lab. (BNL), Upton, NY (United States); State Univ. of New York at Stony Brook, Stony Brook, NY (United States)
  3. Aarhus Univ. (Denmark)
  4. Technical Univ. of Catalonia- BarcelonaTech, Barcelona (Spain)
  5. Brookhaven National Lab. (BNL), Upton, NY (United States)
  6. Univ. of Connecticut, Storrs, CT (United States); Tanta Univ., Tanta (Egypt)
Publication Date:
Report Number(s):
Journal ID: ISSN 1867-3880; R&D Project: CO040; KC0302010
Grant/Contract Number:
SC00112704; SC0012704
Accepted Manuscript
Journal Name:
Additional Journal Information:
Journal Volume: 9; Journal Issue: 8; Journal ID: ISSN 1867-3880
ChemPubSoc Europe
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; ceria; water-gas-shift; hydrogen; fuel cells; metal-free catalysis
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1401890