Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS2

被引：48

作者：

He, Hai ^{[1
]}

Lu, Pengfei ^{[1
,3
]}

Wu, Liyuan ^{[1
]}

Zhang, Chunfang ^{[2
]}

Song, Yuxin ^{[3
]}

Guan, Pengfei ^{[2
]}

Wang, Shumin ^{[3
,4
]}

机构：

[1] Beijing Univ Posts & Telecommun, Minist Educ, State Key Lab Informat Photon & Opt Commun, POB 72, Beijing 100876, Peoples R China

[2] Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China

[3] Chinese Acad Sci, Shanghai Inst Microsyst & Informat Technol, State Key Lab Funct Mat Informat, Shanghai 200050, Peoples R China

[4] Chalmers, Dept Microtechnol & Nanosci, Photon Lab, S-41296 Gothenburg, Sweden

来源：

NANOSCALE RESEARCH LETTERS | 2016年 / 11卷

基金：

中国国家自然科学基金;

关键词：

First-principles; MoS2; Structural stability; Phase transition; SODIUM-ION BATTERIES; AB-INITIO; MOLYBDENUM-DISULFIDE; METAL DICHALCOGENIDES; HYDROGEN EVOLUTION; ANODE MATERIAL; INTERCALATION; TRANSPORT; OXIDES;

D O I：

10.1186/s11671-016-1550-2

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

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.

引用

页数：8

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