Palladium clusters on graphene support: An ab initio study
Result 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.
Keywords
transition metal atomsaugmented wave methodelectronic states
The result's identifiers
Result code in IS VaVaI
Alternative codes found
RIV/00216208:11310/16:10325133
Result on the web
DOI - Digital Object Identifier
Alternative languages
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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Classification
Type
Jx - 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
GBP106/12/G015: Intelligent design of nanoporous adsorbents and catalysts
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Physics Letters
ISSN
0009-2614
e-ISSN
—
Volume of the periodical
646
Issue of the periodical within the volume
Feb 16
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
8
Pages from-to
56-63
UT code for WoS article
000369968900011
EID of the result in the Scopus database
2-s2.0-84955319040
Basic information
Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CF - Physical chemistry and theoretical chemistry
Year of implementation
2016