Challenges in the Theoretical Description of Nanoparticle Reactivity: Nano Zero-Valent Iron
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F14%3A33148786" target="_blank" >RIV/61989592:15310/14:33148786 - isvavai.cz</a>
Result on the web
<a href="http://onlinelibrary.wiley.com/doi/10.1002/qua.24627/pdf" target="_blank" >http://onlinelibrary.wiley.com/doi/10.1002/qua.24627/pdf</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/qua.24627" target="_blank" >10.1002/qua.24627</a>
Alternative languages
Result language
angličtina
Original language name
Challenges in the Theoretical Description of Nanoparticle Reactivity: Nano Zero-Valent Iron
Original language description
The reactivity of iron atoms, clusters, and nanoparticles (nZVI) is of increasing interest owing to their important practical applications, ranging from the steel industry to water remediation technologies. Here, we provide an overview of computational methods and models that can be applied to study nanoscale zero-valent iron (nZVI) reactions and discuss their benefits and limitations. We also report current progress in calculations through recent examples treating the reactivity of nZVI particles. Finally, we consider the potential use of highly accurate methods with favorable scaling (such as quantum Monte Carlo or random phase approximation), which are currently considered too computationally expensive but are expected to become more amenable in thefuture as computer power increases.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
International Journal of Quantum Chemistry
ISSN
0020-7608
e-ISSN
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Volume of the periodical
114
Issue of the periodical within the volume
15
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
987-992
UT code for WoS article
000337633600005
EID of the result in the Scopus database
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