Is Single Layer MoS2 Stable in the Air?

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F17%3A73584552" target="_blank" >RIV/61989592:15310/17:73584552 - isvavai.cz</a>

Výsledek na webu

<a href="http://onlinelibrary.wiley.com/doi/10.1002/chem.201702860/full" target="_blank" >http://onlinelibrary.wiley.com/doi/10.1002/chem.201702860/full</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/chem.201702860" target="_blank" >10.1002/chem.201702860</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Is Single Layer MoS2 Stable in the Air?

Popis výsledku v původním jazyce

Molybdenum disulfide (MoS2) is extensively studied because of its potential applications in catalysis, electronic and optoelectronic devices, and composite nanostructures. However, a recent experimental study indicated that, contrary to current beliefs, MoS2 monolayers lack long-term stability in air. Here, a study is presented on the oxidation of MoS2 monolayers based on density functional theory (DFT) calculations. The results suggest that single-layer MoS2 samples with exposed edge sites are indeed unstable to oxidation, which occurs because of the low energetic barrier to dissociation of oxygen molecules at the Mo-edges of MoS2. After an oxygen molecule dissociates, oxygen atoms replace sulfur atoms, and further oxidation causes the formation of a one-dimensional chain-like structure resembling that of bulk MoO3. This MoO3 structure facilitates the spread of oxidation onto the surface, and the stress associated with the misfit between the MoS2 and MoO3 lattices may cause the experimentally observed cracking of MoS2 flakes.

Název v anglickém jazyce

Is Single Layer MoS2 Stable in the Air?

Popis výsledku anglicky

Molybdenum disulfide (MoS2) is extensively studied because of its potential applications in catalysis, electronic and optoelectronic devices, and composite nanostructures. However, a recent experimental study indicated that, contrary to current beliefs, MoS2 monolayers lack long-term stability in air. Here, a study is presented on the oxidation of MoS2 monolayers based on density functional theory (DFT) calculations. The results suggest that single-layer MoS2 samples with exposed edge sites are indeed unstable to oxidation, which occurs because of the low energetic barrier to dissociation of oxygen molecules at the Mo-edges of MoS2. After an oxygen molecule dissociates, oxygen atoms replace sulfur atoms, and further oxidation causes the formation of a one-dimensional chain-like structure resembling that of bulk MoO3. This MoO3 structure facilitates the spread of oxidation onto the surface, and the stress associated with the misfit between the MoS2 and MoO3 lattices may cause the experimentally observed cracking of MoS2 flakes.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/LO1305" target="_blank" >LO1305: Rozvoj centra pokročilých technologií a materiálů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Chemistry: A European Journal

ISSN

0947-6539

e-ISSN

—

Svazek periodika

23

Číslo periodika v rámci svazku

53

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

7

Strana od-do

13233-13239

Kód UT WoS článku

000411357000036

EID výsledku v databázi Scopus

2-s2.0-85028727532