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Methane Activation at the Pd/CeO2 Interface
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DOI：10.1021/acscatal.6b02447.png)
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摘要
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We combine density functional theory (DFT) and reactive force field (ReaxFF) simulations to assess the stability and activity of unique catalytic sites at the interface between Pd clusters and a CeO2 support. ReaxFF-based Grand Canonical Monte Carlo (GC-MC) simulations provide insight into the oxide structure at the Pd/CeO2 interface. Surface models derived with GC-MC are employed in reactive molecular dynamics (RMD) simulations, which demonstrate that methane lightoff rapidly occurs when there is Pd mixing in the CeO2 lattice. DFT investigations, utilizing models inspired by GC-MC/RMD, demonstrate that Pe states are stabilized in PdO clusters partially embedded in the CeO2 lattice, and that such sites yield low methane activation barriers. The integrated DFT/ReaxFF methodology employed here demonstrates a combined quantum/classical workflow that can be extended to examine emergent behavior in other oxide-supported metal catalysts.
Keyword:
ReaxFF
DFT
methane
palladium
ceria
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期刊
IF:
13.1
论文数:
1.6W
被引数:
15.0W
机构
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