A Linear Scaling Relation for CO Oxidation on CeO2-Supported Pd | Zendy

JinXun Liu | Zendy; Yaqiong Su | Zendy; Ivo A. W. Filot | Zendy; Emiel J. M. Hensen | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

A Linear Scaling Relation for CO Oxidation on CeO₂-Supported Pd

Author(s) -

JinXun Liu,

Yaqiong Su,

Ivo A. W. Filot,

Emiel J. M. Hensen

Publication year - 2018

Publication title -

journal of the american chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 7.115

H-Index - 612

eISSN - 1520-5126

pISSN - 0002-7863

DOI - 10.1021/jacs.7b13624

Subject(s) - chemistry , scaling , palladium , relation (database) , inorganic chemistry , catalysis , organic chemistry , geometry , mathematics , computer science , database

Resolving the structure and composition of supported nanoparticles under reaction conditions remains a challenge in heterogeneous catalysis. Advanced configurational sampling methods at the density functional theory level are used to identify stable structures of a Pd 8 cluster on ceria (CeO 2 ) in the absence and presence of O 2 . A Monte Carlo method in the Gibbs ensemble predicts Pd-oxide particles to be stable on CeO 2 during CO oxidation. Computed potential energy diagrams for CO oxidation reaction cycles are used as input for microkinetics simulations. Pd-oxide exhibits a much higher CO oxidation activity than metallic Pd on CeO 2 . This work presents for the first time a scaling relation for a CeO 2 -supported metal nanoparticle catalyst in CO oxidation: a higher oxidation degree of the Pd cluster weakens CO binding and facilitates the rate-determining CO oxidation step with a ceria O atom. Our approach provides a new strategy to model supported nanoparticle catalysts.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research