Adaptive kinetic Monte Carlo simulations of surface segregation in PdAu nanoparticles

Nanoscale ◽  
2019 ◽  
Vol 11 (21) ◽  
pp. 10524-10535 ◽  
Author(s):  
Lei Li ◽  
Xinyu Li ◽  
Zhiyao Duan ◽  
Randall J. Meyer ◽  
Rob Carr ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Catalytic Activity ◽  
Monte Carlo Method ◽  
Surface Segregation ◽  
Bimetallic Nanoparticles ◽  
Kinetic Monte Carlo ◽  
Core Shell ◽  
Kinetic Monte Carlo Method ◽  
Kinetic Monte Carlo Simulations ◽  
Pdau Nanoparticles

Surface segregation in bimetallic nanoparticles is critically important for their catalytic activity. Here, we use the adaptive kinetic Monte Carlo method to model the segregation dynamics in PdAu NPs over experimentally relevant time scales and demonstrate thermodynamically unfavorable Au@Pd core–shell and alloy NPs can be kinetically trapped at low temperature.

Simulation of degradation of the organic contaminants ethylene glycol and phenol by iron nanoparticles using the kinetic Monte Carlo method

RSC Advances ◽  
2014 ◽  
Vol 4 (62) ◽  
pp. 32928-32933 ◽  
Author(s):  
Hamed Moradmand Jalali
Keyword(s):  
Hydrogen Peroxide ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Monte Carlo Method ◽  
Ethylene Glycol ◽  
Organic Contaminants ◽  
Iron Nanoparticles ◽  
Kinetic Monte Carlo ◽  
Kinetic Monte Carlo Method ◽  
System P

We applied kinetic Monte Carlo simulation to study the kinetics and mechanisms of the degradation of the organic pollutants ethylene glycol and phenol by iron(iii) nanoparticles and hydrogen peroxide as the catalytic system.

Silver monolayer formation on Cu(110) by kinetic Monte Carlo method

2019 ◽  
Vol 134 (4) ◽  
Author(s):  
Moloudi Dardouri ◽  
Khalid Sbiaai ◽  
Abdessamad Hassani ◽  
Abdellatif Hasnaoui ◽  
Yahia Boughaleb ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Kinetic Monte Carlo ◽  
Kinetic Monte Carlo Method ◽  
Monolayer Formation

Anisotropy diffusion in monolayer growth of Au on Cu (110) by kinetic Monte Carlo method

2019 ◽  
Vol 693 (1) ◽  
pp. 39-48
Author(s):  
M. Dardouri ◽  
F. Eddiai ◽  
H. El Azrak ◽  
A. Hassani ◽  
L. El Atouani ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Kinetic Monte Carlo ◽  
Kinetic Monte Carlo Method ◽  
Monolayer Growth
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