CO Oxidation on Rh(100):  Multisite Atomistic Lattice-Gas Modeling

2007 ◽  
Vol 111 (40) ◽  
pp. 14698-14706 ◽  
Author(s):  
Da-Jiang Liu
Keyword(s):  
Co Oxidation ◽  
Lattice Gas ◽  
Atomistic Lattice

Morphological Evolution during Growth and Erosion on Vicinal Si(100) Surfaces: From Electronic Structure Analyses to Atomistic and Coarse-Grained Modeling

2012 ◽  
Vol 1411 ◽  
Author(s):  
Da-Jiang Liu ◽  
David M. Ackerman ◽  
Xiaofang Guo ◽  
Marvin A. Albao ◽  
Luke Roskop ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Molecular Beam ◽  
Lattice Gas ◽  
Morphological Evolution ◽  
Chemical Vapor ◽  
Coarse Grained ◽  
Interface Phase ◽  
Atomistic Lattice ◽  
Surface Energetics ◽  
Recent Developments

ABSTRACTStepped Si(100) surfaces exhibit alternating stiff SA and meandering SB steps, and thus constitute a so-called AB-vicinal surface. Both growth by Molecular Beam Epitaxy (MBE) or Chemical Vapor Deposition (CVD), and erosion by ion sputtering or chemical etching, induce step pairing, although different factors contribute. In addition, more complex pattern formation often occurs during step train motion. We synthesize recent developments in modeling of these processes ranging from ab-initio electronic structure approaches for key surface energetics, to atomistic lattice-gas modeling, to coarse-grained sharp-interface (front-tracking) and smeared-interface (phase-field) step dynamics approaches. We briefly describe development of new formalisms related to coarse-grained approaches, as well as selected results for step pairing.

Atomistic modeling of Ru nanocluster formation on graphene/Ru(0001): Thermodynamically versus kinetically directed-assembly

2013 ◽  
Vol 1498 ◽  
pp. 249-254 ◽  
Author(s):  
Y. Han ◽  
A. K. Engstfeld ◽  
C.-Z. Wang ◽  
L. D. Roelofs ◽  
R. J. Behm ◽  
...  
Keyword(s):  
Density Functional ◽  
Lattice Gas ◽  
Kinetic Monte Carlo ◽  
Directed Assembly ◽  
Height Distribution ◽  
Functional Theory ◽  
Atomistic Lattice ◽  
Lattice Gas Models ◽  
Mean Size ◽  
Kinetic Monte Carlo Simulations

ABSTRACTAtomistic lattice-gas models for thermodynamically and kinetically directed assembly are applied to Ru nanocluster formation on a monolayer of graphene supported on Ru(0001) at 309 K. Nanocluster density, mean size, height distribution, and spatial ordering are analyzed by kinetic Monte Carlo simulations. Both models can reproduce the experimental data, but additional density functional theory analysis favors the former.

scholarly journals Predictive Beyond-Mean-Field Rate Equations for Multisite Lattice–Gas Models of Catalytic Surface Reactions: CO Oxidation on Pd(100)

2016 ◽  
Vol 120 (50) ◽  
pp. 28639-28653 ◽  
Author(s):  
Da-Jiang Liu ◽  
Federico Zahariev ◽  
Mark S. Gordon ◽  
James W. Evans
Keyword(s):  
Co Oxidation ◽  
Lattice Gas ◽  
Surface Reactions ◽  
Mean Field ◽  
Rate Equations ◽  
Catalytic Surface ◽  
Lattice Gas Models ◽  
Catalytic Surface Reactions

Competitive Etching and Oxidation of Vicinal Si(100) Surfaces

2004 ◽  
Vol 859 ◽  
Author(s):  
Marvin A. Albao ◽  
Da-Jiang Liu ◽  
Cheol H. Choi ◽  
Mark S. Gordon ◽  
J. W. Evans
Keyword(s):  
Anisotropic Diffusion ◽  
Silicon Surface ◽  
Lattice Gas ◽  
Kinetic Monte Carlo ◽  
Equilibrium Structure ◽  
Scanning Tunneling ◽  
Oxide Formation ◽  
Tunneling Microscopy ◽  
Atomistic Lattice ◽  
Oxygen Surface

ABSTRACTExposure of a vicinal Si(100) surface to oxygen at around 550 C produces etching-mediated step recession. In addition, some oxide islands are formed which locally pin receding steps. We develop an atomistic lattice-gas model for this process which accounts for the interplay between oxygen surface chemistry (adsorption, diffusion, oxide formation, and etching via SiO desorption) and the silicon surface and step dynamics (anisotropic diffusion and aggregation of di-vacancies formed by etching, and ad-dimer attachment-detachment dynamics at steps incorporating anisotropic energetics). Kinetic Monte Carlo simulation of this model produces step morphologies retaining some qualitative but not quantitative features of their equilibrium structure (alternating rough SB steps and smooth SA steps), except for pinning which produces protruding “fingers”. These features are seen in Scanning Tunneling Microscopy studies.

scholarly journals Ground-state diagrams for lattice-gas models of catalytic CO oxidation

2007 ◽  
Vol 10 (2) ◽  
pp. 165
Author(s):  
Mryglod ◽  
Bzovska
Keyword(s):  
Co Oxidation ◽  
Ground State ◽  
Lattice Gas ◽  
Catalytic Co Oxidation ◽  
State Diagrams ◽  
Lattice Gas Models

Catalytic CO oxidation on Pt surfaces: a lattice-gas cellular automaton model

1992 ◽  
Vol 188 (1-3) ◽  
pp. 284-301 ◽  
Author(s):  
Xiao-Guang Wu ◽  
Raymond Kapral
Keyword(s):  
Cellular Automaton ◽  
Co Oxidation ◽  
Lattice Gas ◽  
Cellular Automaton Model ◽  
Catalytic Co Oxidation
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