Adsorption of atomic and molecular monolayers on Pt-supported graphene
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F23%3AA2402GKG" target="_blank" >RIV/61988987:17310/23:A2402GKG - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.chemphys.2022.111713" target="_blank" >http://dx.doi.org/10.1016/j.chemphys.2022.111713</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.chemphys.2022.111713" target="_blank" >10.1016/j.chemphys.2022.111713</a>
Alternative languages
Result language
angličtina
Original language name
Adsorption of atomic and molecular monolayers on Pt-supported graphene
Original language description
Adsorption energies of monolayers of noble gases (Ar, Kr, Xe) and small molecules (N2, O2, CO, CH4, C2H6, and C3H8) on graphene supported by Pt(111) surface were computed by DFT, corrected for temperature and zero-point effects, and, compared to the recent temperature-programmed desorption experiments (Smith et al., 2016). The results indicate that some of the considered DFT exchange-correlation functionals reasonably well describe molecule–graphene/Pt(111) noncovalent interactions. For selected models, fixed-node diffusion Monte Carlo computations were used for ultimate cross-validation of interaction energies between the molecule and free-standing graphene.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
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)<br>S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
CHEM PHYS
ISSN
0301-0104
e-ISSN
1873-4421
Volume of the periodical
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Issue of the periodical within the volume
January
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
7
Pages from-to
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UT code for WoS article
000884673700001
EID of the result in the Scopus database
2-s2.0-85139731854