All

What are you looking for?

All
Projects
Results
Organizations

Quick search

  • Projects supported by TA ČR
  • Excellent projects
  • Projects with the highest public support
  • Current projects

Smart search

  • That is how I find a specific +word
  • That is how I leave the -word out of the results
  • “That is how I can find the whole phrase”

DFT study of water on graphene: Synergistic effect of multilayer p-doping

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26210%2F23%3APU150474" target="_blank" >RIV/00216305:26210/23:PU150474 - isvavai.cz</a>

  • Alternative codes found

    RIV/70883521:28110/23:63571298

  • Result on the web

    <a href="https://pubs.aip.org/aip/jcp/article/159/21/214710/2925673/DFT-study-of-water-on-graphene-Synergistic-effect" target="_blank" >https://pubs.aip.org/aip/jcp/article/159/21/214710/2925673/DFT-study-of-water-on-graphene-Synergistic-effect</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1063/5.0161160" target="_blank" >10.1063/5.0161160</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    DFT study of water on graphene: Synergistic effect of multilayer p-doping

  • Original language description

    Recent experiments related to a study concerning the adsorption of water on graphene have demonstrated the p-doping of graphene, although most of the ab initio calculations predict nearly zero doping. To shed more light on this problem, we have carried out van der Waals density functional theory calculations of water on graphene for both individual water molecules and continuous water layers with coverage ranging from one to eight monolayers. Furthermore, we have paid attention to the influence of the water molecule orientation toward graphene on its doping properties. In this article, we present the results of the band structure and the Bader charge analysis, showing the p-doping of graphene can be synergistically enhanced by putting 4-8 layers of an ice-like water structure on graphene having the water molecules oriented with oxygen atoms toward 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

    10400 - Chemical sciences

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

    2023

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Journal of Chemical Physics

  • ISSN

    0021-9606

  • e-ISSN

    1089-7690

  • Volume of the periodical

    159

  • Issue of the periodical within the volume

    21

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    10

  • Pages from-to

    „“-„“

  • UT code for WoS article

    001114921000008

  • EID of the result in the Scopus database

    2-s2.0-85178604696