Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 117, Issue 45, Pages 23597-23608Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp402980d
Keywords
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Funding
- Air Force Office of Scientific Research [FA9550-12-1-0147]
- National Science Foundation [EFRI-1038234]
- U.S. Department of Energy [DE-FG02-89ER140048]
- Center for Scientific Computing at the California Nano Systems Institute
- UCSB Materials Research Laboratory (an NSF MRSEC) [DMR-1121053]
- NSF [CNS-0960316]
- Hewlett-Packard
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
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We use density functional theory to examine the dissociative adsorption of ethane on the surface of Nb-doped NiO. We find that the Nb dopant that substitutes a Ni atom in the surface layer of NiO adsorbs O-2 from gas phase and binds it so strongly that the two oxygen atoms are no longer good oxidants. It is more reasonable to consider that the dopant is the NbO2 group. We show that this group acts in many ways like a lower-valence dopant and activates the surface oxygen atoms near it.
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