Effect of Elasticity of the MoS2 Surface on Li Atom Bouncing and Migration: Mechanism from Ab Initio Molecular Dynamic Investigations

       http://repository.vnu.edu.vn/handle/VNU_123/28749

 Born-Oppenheimer molecular dynamics (BOMD) has been carried out to investigate the evolution of Li atom trapping on the MoS2 surface. 

A single Li atom is fired with an initial kinetic energy level (0.2 or 2.0 eV) and various targeting factors x, which determines the collision angle.

After getting trapped, Li is observed to bounce elastically and glide on the MoS2 surface thanks to the breathing vibration of MoS2.

Both firing energy and targeting factor x are shown to have a significant effect on the trapping and gliding processes.

It is found that a higher value of targeting factor x (>= 0.6) and initial firing energy (2.0 eV) enhances Li migration on the MoS2 surface.

Also, analysis from electronic structure calculations of six representative LiMoS2 interacting configurations suggests that there is ionic interaction and partial charge transfer between the absorbed Li atom and MoS2 monolayer during the bouncing and migration process.

The HSE calculations for those structures unveils the metallization of MoS2 due to Li attachment.

Title: 

	Effect of Elasticity of the MoS2 Surface on Li Atom Bouncing and Migration: Mechanism from Ab Initio Molecular Dynamic Investigations
Authors:	Ho, Thi H. Dong, Hieu C. Kawazoe, Yoshiyuki Le Hung M.
Keywords:	TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD MONOLAYER MOS2 INORGANIC NANOTUBES HYDROGEN STORAGE BASIS-SET; ADSORPTION LITHIUM NANOPARTICLES TRANSITION
Issue Date:	2017
Publisher:	AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Citation:	ISIKNOWLEDGE
Abstract:	Born-Oppenheimer molecular dynamics (BOMD) has been carried out to investigate the evolution of Li atom trapping on the MoS2 surface. A single Li atom is fired with an initial kinetic energy level (0.2 or 2.0 eV) and various targeting factors x, which determines the collision angle. After getting trapped, Li is observed to bounce elastically and glide on the MoS2 surface thanks to the breathing vibration of MoS2. Both firing energy and targeting factor x are shown to have a significant effect on the trapping and gliding processes. It is found that a higher value of targeting factor x (>= 0.6) and initial firing energy (2.0 eV) enhances Li migration on the MoS2 surface. Also, analysis from electronic structure calculations of six representative LiMoS2 interacting configurations suggests that there is ionic interaction and partial charge transfer between the absorbed Li atom and MoS2 monolayer during the bouncing and migration process. The HSE calculations for those structures unveils the metallization of MoS2 due to Li attachment.
Description:	TNS07003 ; JOURNAL OF PHYSICAL CHEMISTRY C Volume: 121 Issue: 2 Pages: 1329-1338 Published: JAN 19 2017
URI:	http://repository.vnu.edu.vn/handle/VNU_123/28749
ISSN:	1932-7447
Appears in Collections:	Bài báo của ĐHQGHN trong Web of Science