Mechanical, electronic and catalytic properties of 2H-1T' MoS2 heterointerfaces.
Phys Chem Chem Phys
; 24(41): 25506-25512, 2022 Oct 27.
Article
in En
| MEDLINE
| ID: mdl-36254619
ABSTRACT
Using first-principles calculations, we comprehensively explored the influence of 2H-1T' heterointerfaces in molybdenum disulfide (MoS2) on the mechanical, electronic and catalytic properties of MoS2. The S-orientated interfaces, including interfaces with interstitial S or S vacancies, were adopted as samples. All the heterostructures show a smaller yield stress than 2H and 1T' MoS2, and fractures always occur at the interface. The heterostructures are either metallic or half-metallic. Some of the heterointerfaces show great catalytic ability for the hydrogen evolution reaction (HER). In particular, the Gibbs free energy of H adsorption is as low as -0.028 eV for the S-LU-sint structure. Moreover, a small strain of 4% can improve the HER catalytic activity for several heterostructures. Our results show that 2H-1T' MoS2 heterointerfaces are potential catalysts for the HER.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Phys Chem Chem Phys
Journal subject:
BIOFISICA
/
QUIMICA
Year:
2022
Document type:
Article
Affiliation country:
China
Country of publication:
ENGLAND
/
ESCOCIA
/
GB
/
GREAT BRITAIN
/
INGLATERRA
/
REINO UNIDO
/
SCOTLAND
/
UK
/
UNITED KINGDOM