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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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • 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

  • 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

  • UT code for WoS article

    000884673700001

  • EID of the result in the Scopus database

    2-s2.0-85139731854