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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/70883521:28110/23:63571298

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10400 - Chemical sciences

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

1089-7690

Svazek periodika

159

Číslo periodika v rámci svazku

21

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

„“-„“

Kód UT WoS článku

001114921000008

EID výsledku v databázi Scopus

2-s2.0-85178604696