Promoted methane activation on doped ceria via occupation of Pr(4f) states

Agustín Salcedo,Ignacio Iglesias,Fernando Mariño,Beatriz Irigoyen

Applied Surface Science（2018）

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摘要

•Density functional theory (DFT) study shed light on the methane activation mechanism on Pr-doped ceria.•CH bond cleavage was enhanced by electron occupation of Pr(4f) gap states.•Theoretical DFT findings were validated with methane temperature-programmed reduction (CH4-TPR) experiments.

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关键词

Methane activation,Pr-doped ceria,DFT,Hydrogen

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