Palladium clusters on graphene support: An ab initio study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F16%3A00458768" target="_blank" >RIV/61388963:_____/16:00458768 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11310/16:10325133
Result on the web
<a href="http://dx.doi.org/10.1016/j.cplett.2015.12.065" target="_blank" >http://dx.doi.org/10.1016/j.cplett.2015.12.065</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2015.12.065" target="_blank" >10.1016/j.cplett.2015.12.065</a>

Result language
angličtina
Original language name
Palladium clusters on graphene support: An ab initio study
Original language description
CCSD(T) calculations with an energy-consistent scalar relativistic pseudopotential have been performed on a series of Pd-PAH complexes. The CCSD(T)//CBS interaction energies for Pd-ethylene and Pd-PAH (PAH = benzene, naphthalene, pyrene, coronene and ovalene) are -32.3, -25.3, -21.0, -22.5, -23.1 and -24.0 kcal mol(-1), respectively. A DFT/CC interaction model based on the Pd-PAH calculations has been proposed for a reliable and accurate description of Pd-cluster interaction with graphene support. PBE/CC and PBEh/CC calculations for Pd-n-PAH and Pd-n-graphene (n<4) are reported. The PBEh/CC value of -27.7 kcal mol(-1) is our best estimate of the Pd-graphene interaction energy.
Czech name
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Czech description
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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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Project
<a href="/en/project/GBP106%2F12%2FG015" target="_blank" >GBP106/12/G015: Intelligent design of nanoporous adsorbents and catalysts</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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