A ReaxFF investigation of hydride formation in palladium nanoclusters via Monte Carlo and molecular dynamics simulations

Journal of Physical Chemistry C

Volumn 118, Issue 9, 2014, Pages 4967-4981

  Senftle, Thomas P ^a   Janik, Michael J ^a   Van Duin, Adri C T ^a  

^a The Center for Nanotechnology Education and Utilization   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BULK AND SURFACE PROPERTIES; DISSOCIATIVE ADSORPTION; DYNAMIC PHASE BEHAVIOR; HYDROGEN DIFFUSION COEFFICIENTS; HYDROGENATION CATALYST; INTERACTION POTENTIALS; MOLECULAR DYNAMICS SIMULATIONS; PALLADIUM NANOCLUSTERS;

DIFFUSION; GAS ADSORPTION; GASES; HYDRIDES; HYDROGEN; HYDROGEN STORAGE; MOLECULAR DYNAMICS; NANOCLUSTERS; PALLADIUM; PALLADIUM COMPOUNDS; PHASE TRANSITIONS; VIRTUAL STORAGE;

MONTE CARLO METHODS;

EID: 84897713594     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp411015a     Document Type: Article

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