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Studies from ICIQ Have Provided New Information about Chalcogens [A More Accurate Kinetic Monte Carlo Approach to a Monodimensional Surface Reaction:...

August 19, 2014



Studies from ICIQ Have Provided New Information about Chalcogens [A More Accurate Kinetic Monte Carlo Approach to a Monodimensional Surface Reaction: The Interaction of Oxygen with the RuO2(110) Surface]

By a News Reporter-Staff News Editor at Life Science Weekly -- Current study results on Chalcogens have been published. According to news originating from Tarragona, Spain, by NewsRx correspondents, research stated, "The theoretical study of catalysis would substantialy benefit from the use of atomistic simulations that can provide information beyond mean-field approaches. To date, the nanoscale understanding of surface reactions has been only qualitatively achieved by means of kinetic Monte Carlo coupled to density functional theory, KMC-DFT."

Our news journalists obtained a quote from the research from ICIQ, "Here, we examine a widely employed model for oxygen interaction with the RuO2(110) surface, a highly anisotropic system. Our analysis reveals several covert problems that render as questionable the model's predictions. We suggest an advanced approach that considers all the relevant elementary steps and configurations while smoothing the intrinsic errors in the DFT description of oxygen. Under these conditions, KMC provides quantitative agreement to temperature-programmed desorption experiments."

According to the news editors, the research concluded: "These results illustrate how KMC-based simulations can be pushed forward so that they evolve toward being the standard methodology to study complex chemistry at the nanoscale."

For more information on this research see: A More Accurate Kinetic Monte Carlo Approach to a Monodimensional Surface Reaction: The Interaction of Oxygen with the RuO2(110) Surface. ACS Catalysis, 2014;4(7):2328-2332. ACS Catalysis can be contacted at: Amer Chemical Soc, 1155 16TH St, NW, Washington, DC 20036, USA. (American Chemical Society - www.acs.org; ACS Catalysis - www.pubs.acs.org/journal/accacs)

The news correspondents report that additional information may be obtained from S. Pogodin, ICIQ, Inst Chemcial Res Catalonia, Tarragona 4300, Spain (see also Chalcogens).

Keywords for this news article include: Spain, Europe, Tarragona, Nanoscale, Chalcogens, Nanotechnology, Emerging Technologies

Our reports deliver fact-based news of research and discoveries from around the world. Copyright 2014, NewsRx LLC


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Source: Life Science Weekly


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