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

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>

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
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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
10400 - Chemical sciences

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)

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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