First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions
نویسندگان
چکیده
منابع مشابه
First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions
The kinetics for NO reduction over supported platinum under lean condition were investigated by firstprinciples-based kinetic Monte Carlo simulation over three-dimensional Pt nanoparticles. Model platinum nanoparticles with diameters ranging from 2.3 to 4.6 nm were constructed using a truncated octahedral cluster consisting of a two (100) facets and eight (111) facets. First-principles density ...
متن کاملAdaptive kinetic Monte Carlo for first-principles accelerated dynamics.
The adaptive kinetic Monte Carlo method uses minimum-mode following saddle point searches and harmonic transition state theory to model rare-event, state-to-state dynamics in chemical and material systems. The dynamical events can be complex, involve many atoms, and are not constrained to a grid-relaxing many of the limitations of regular kinetic Monte Carlo. By focusing on low energy processes...
متن کاملCO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study
The possible significance of oxide formation for the catalytic activity of transition metals in heterogeneous oxidation catalysis has evoked a lively discussion over the recent years. On the more noble transition metals such as Pd, Pt, or Ag , the low stability of the common bulk oxides primarily suggests subnanometer thin oxide films, so-called surface oxides, as potential candidates that may ...
متن کاملMonte Carlo simulation and free energies of mixed oxide nanoparticles.
A Monte Carlo Exchange technique is used to study the thermodynamic properties of MgO-MnO nanoparticles ranging in size from 1728 to 21,952 ions. The solubility of Mg(2+) is much greater in MnO than the reverse, reflecting the difference in size between the two cations. The solubility, for a given temperature, diminishes with nanoparticle size. As the Mn concentration is progressively increased...
متن کاملEfficient kinetic Monte Carlo simulation
This paper concerns Kinetic Monte Carlo (KMC) algorithms that have a singleevent execution time independent of the system size. Two methods are presented— one that combines the use of inverted-list data structures with rejection Monte Carlo and a second that combines inverted lists with the Marsaglia-Norman-Cannon algorithm. The resulting algorithms apply to models with rates that are determine...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Industrial & Engineering Chemistry Research
سال: 2010
ISSN: 0888-5885,1520-5045
DOI: 10.1021/ie100999e