Configurational Thermodynamics of Alloyed Nanoparticles with Adsorbates | Zendy

LinLin Wang | Zendy; Teck Leong Tan | Zendy; D. D. Johnson | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

Configurational Thermodynamics of Alloyed Nanoparticles with Adsorbates

Author(s) -

LinLin Wang,

Teck Leong Tan,

D. D. Johnson

Publication year - 2014

Publication title -

nano letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 4.853

H-Index - 488

eISSN - 1530-6992

pISSN - 1530-6984

DOI - 10.1021/nl503519m

Subject(s) - monte carlo method , cluster expansion , nanoparticle , cluster (spacecraft) , monolayer , density functional theory , materials science , core (optical fiber) , kinetic monte carlo , chemical physics , thermodynamics , nanotechnology , chemistry , computational chemistry , physics , computer science , statistics , mathematics , composite material , programming language

Changes in the chemical configuration of alloyed nanoparticle (NP) catalysts induced by adsorbates under working conditions, such as reversal in core-shell preference, are crucial to understand and design NP functionality. We extend the cluster expansion method to predict the configurational thermodynamics of alloyed NPs with adsorbates based on density functional theory data. Exemplified with PdRh NPs having O-coverage up to a monolayer, we fully detail the core-shell behavior across the entire range of NP composition and O-coverage with quantitative agreement to in situ experimental data. Optimally fitted cluster interactions in the heterogeneous system are the key to enable quantitative Monte Carlo simulations and design.

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