Výsledky vyhledávání - "Laurent D. Kieken"

Screening by Kinetic Monte Carlo Simulation of Pt−Au(100) Surfaces for the Steady-State Decomposition of Nitric Oxide in Excess Dioxygen

Autor: Matthew Neurock, Donghai Mei, Laurent D. Kieken

Publikováno v: The Journal of Physical Chemistry B. 109:2234-2244

An ab initio-based kinetic Monte Carlo algorithm was developed to simulate the direct decomposition of NO over Pt and different PtAu alloy surfaces. The algorithm was used to test the influence of the composition and the specific atomic surface struc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8462069629d0af08c227f74743acf52e
https://doi.org/10.1021/jp048865c

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First-principles-based kinetic Monte Carlo simulation of nitric oxide decomposition over Pt and Rh surfaces under lean-burn conditions

Autor: Matthew Neurock, Jan J. Lerou, Donghai Mei, Qingfeng Ge, Laurent D. Kieken

Publikováno v: Molecular Physics. 102:361-369

First-principles-based kinetic Monte Carlo simulation was used to track the elementary surface transformations involved in the catalytic decomposition of NO over Pt(100) and Rh(100) surfaces under lean-burn operating conditions. Density functional th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7c8f3901e230745e6d6bbca0fe0982bb
https://doi.org/10.1080/00268970410001668471

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