Atomic-Scale Edge Morphology, Stability, and Oxidation of Single-Layer 2H-TaS2

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F20%3A73603953" target="_blank" >RIV/61989592:15310/20:73603953 - isvavai.cz</a>

Výsledek na webu

<a href="https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cplu.202000599" target="_blank" >https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cplu.202000599</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/cplu.202000599" target="_blank" >10.1002/cplu.202000599</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Atomic-Scale Edge Morphology, Stability, and Oxidation of Single-Layer 2H-TaS2

Popis výsledku v původním jazyce

Tantalum disulphide belongs to the group of transition metal dichalcogenides (TMDs) and has attracted attention for its unique structural, electronic, and catalytic properties. Herein, we report the edge properties of single-layer 2H-TaS2 studied by using density functional theory calculations, because the knowledge of the edge morphology, stability, and surface energy is essential for the determination of nanoparticle shapes and understanding the nature of catalytically active sites. We calculate the grand canonical potential of TaS2 clusters having various edge morphologies to evaluate the edge energies of the Ta-edge and S-edge terminated surfaces. Under S-rich conditions, the most likely shape of TaS2 is a deformed hexagon dominated by the Ta-edge covered by S monomers, while the triangular shape is preferred under S-poor conditions. Exposed edges of the single-layer TaS2 are susceptible to oxidation in air because both oxygen adsorption and substitution at the edge are strongly exothermic, -0.96 and -2.20 eV for single O atom, respectively. The XPS calculation shows that specific initial steps of oxidative process (adsorption, vacancy creation, substitution) are unlikely to be distinguished in the XPS spectra due to small shift of respective binding energies, but initial edge oxidation of TaS2 should be observable by an asymmetry of the Ta 4f doublet towards higher binding energies.

Název v anglickém jazyce

Atomic-Scale Edge Morphology, Stability, and Oxidation of Single-Layer 2H-TaS2

Popis výsledku anglicky

Tantalum disulphide belongs to the group of transition metal dichalcogenides (TMDs) and has attracted attention for its unique structural, electronic, and catalytic properties. Herein, we report the edge properties of single-layer 2H-TaS2 studied by using density functional theory calculations, because the knowledge of the edge morphology, stability, and surface energy is essential for the determination of nanoparticle shapes and understanding the nature of catalytically active sites. We calculate the grand canonical potential of TaS2 clusters having various edge morphologies to evaluate the edge energies of the Ta-edge and S-edge terminated surfaces. Under S-rich conditions, the most likely shape of TaS2 is a deformed hexagon dominated by the Ta-edge covered by S monomers, while the triangular shape is preferred under S-poor conditions. Exposed edges of the single-layer TaS2 are susceptible to oxidation in air because both oxygen adsorption and substitution at the edge are strongly exothermic, -0.96 and -2.20 eV for single O atom, respectively. The XPS calculation shows that specific initial steps of oxidative process (adsorption, vacancy creation, substitution) are unlikely to be distinguished in the XPS spectra due to small shift of respective binding energies, but initial edge oxidation of TaS2 should be observable by an asymmetry of the Ta 4f doublet towards higher binding energies.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/EF16_019%2F0000754" target="_blank" >EF16_019/0000754: Nanotechnologie pro budoucnost</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

2020

Kód důvěrnosti údajů

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

Název periodika

ChemPlusChem

ISSN

2192-6506

e-ISSN

—

Svazek periodika

85

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

8

Strana od-do

2557-2564

Kód UT WoS článku

000603402700004

EID výsledku v databázi Scopus

2-s2.0-85097038463