CPL - Chalmers Publication Library
| Utbildning | Forskning | Styrkeområden | Om Chalmers | In English In English Ej inloggad.

Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS2

H. He ; P. F. Lu ; L. Y. Wu ; C. F. Zhang ; Y. X. Song ; P. F. Guan ; Shumin Wang (Institutionen för mikroteknologi och nanovetenskap, Fotonik)
Nanoscale Research Letters (1556-276X). Vol. 11 (2016),
[Artikel, refereegranskad vetenskaplig]

First-principles calculations are performed to investigate the structural stability of Na adsorption on 1H and 1T phases of monolayer MoS2. Our results demonstrate that it is likely to make the stability of distorted 1T phase of MoS2 over the 1H phase through adsorption of Na atoms. The type of distortion depends on the concentration of adsorbed Na atoms and changes from zigzag-like to diamond-like with the increasing of adsorbed Na atom concentrations. Our calculations show that the phase transition from 1H-MoS2 to 1T-MoS2 can be obtained by Na adsorption. We also calculate the electrochemical properties of Na adsorption on MoS2 monolayer. These results indicate that MoS2 is one of potential negative electrodes for Na-ion batteries.

Nyckelord: First-principles, MoS2, Structural stability, Phase transition



Denna post skapades 2016-09-09. Senast ändrad 2016-09-19.
CPL Pubid: 241588

 

Läs direkt!

Lokal fulltext (fritt tillgänglig)

Länk till annan sajt (kan kräva inloggning)


Institutioner (Chalmers)

Institutionen för mikroteknologi och nanovetenskap, Fotonik

Ämnesområden

Oorganisk kemi

Chalmers infrastruktur