A first-principles study of XP3 (X = Ga, Ge and Sb) monolayers as anchoring and catalytic materials for Lithium-sulfur batteries

被引:0
|
作者
Dai, Zheng [1 ]
Wang, Juan [1 ]
Jia, Xixi [1 ]
Bai, Lina [1 ]
机构
[1] Harbin Normal Univ, Sch Phys & Elect Engn, Key Lab Photon & Elect Bandgap Mat, Minist Educ, Harbin 150025, Peoples R China
关键词
First-principles; lithium-sulfur batteries; Shuttle effect; XP3; monolayers; GENERALIZED GRADIENT APPROXIMATION; TOTAL-ENERGY CALCULATIONS; LI; ADSORPTION; SEPARATOR; SURFACE; FILM; NA;
D O I
10.1016/j.est.2025.115511
中图分类号
TE [石油、天然气工业]; TK [能源与动力工程];
学科分类号
0807 ; 0820 ;
摘要
The practical application of lithium-sulfur batteries still faces persistent issues, such as shuttle effect, sluggish reaction kinetics and inferior coulombic efficiency. One effective strategy to suppress these issues is development of anchoring materials with multiple functions. In this work, XP3 (X = Ga, Ge and Sb) monolayers are designed, and their anchoring and catalytic performances are explored by first-principles calculation. These monolayers are thermodynamically stable, with GaP3 and SbP3 monolayers exhibit excellent anchoring and catalytic ability simultaneously. Notably, the different interaction strength between Li2S and XP3 monolayers derive from the different arrangements of X and P atoms, which further determine the different migration and decomposition energy barriers of Li2S on their surfaces. Additionally, the SbP3 monolayer has a lower Li ion migration barrier compared to other two-dimensional materials, demonstrating superior performance in promoting charging process of lithium sulfur-batteries. This study provides a new vision for designing multi-functional anchoring materials, which can both improve electrode lifespan and charge/discharge rate of lithium sulfur-batteries.
引用
收藏
页数:8
相关论文
共 50 条
  • [21] Constructing dual-atom catalysts by replacing N atoms with heteronuclear transition metals as efficient sulfur host materials for lithium-sulfur batteries: A first-principles study
    Dong, Wei
    Ye, Zehui
    Gu, Hao
    Zhu, Xuanyi
    Xu, Xiaochen
    Yang, Fang
    Shen, Ding
    Tang, Shuwei
    Hong, Xiaodong
    Yang, Shaobin
    MATERIALS TODAY COMMUNICATIONS, 2025, 42
  • [22] First-principles Study on the Charge Transport Mechanism of Lithium Sulfide (Li2S) in Lithium-Sulfur Batteries
    Kim, B. S. Do-Hoon
    Lee, M. S. Byungju
    Park, Kyu-Young
    Kang, Kisuk
    CHEMISTRY-AN ASIAN JOURNAL, 2016, 11 (08) : 1288 - 1292
  • [23] A first-principles study of TiA2P4 (A = Si and Ge) monolayers as excellent electrode materials for Na-ion batteries
    Dai, Zheng
    Zhang, Mingyi
    Bai, Lina
    Wang, Jiahui
    Niu, Li
    COMPUTATIONAL MATERIALS SCIENCE, 2024, 233
  • [24] Virtual screening of two-dimensional selenides and transition metal doped SnSe for lithium-sulfur batteries: A first-principles study
    Xiao, Wenshan
    He, Qiu
    Zhao, Yan
    APPLIED SURFACE SCIENCE, 2021, 570
  • [25] Transition Metal-N/Graphene for advanced Lithium-Sulfur Batteries: A first principles study
    Zhang, Yang
    Lu, Song
    Ugochukwu, Kingsley
    Lou, Fengliu
    Yu, Zhixin
    CHEMICAL PHYSICS LETTERS, 2022, 808
  • [26] Rational Design of Two-Dimensional MA2Z4 Monolayers as Effective Anchoring Materials for Lithium-Sulfur Batteries
    Zhou, Dingyanyan
    Jin, Lujie
    Ji, Yujin
    Li, Youyong
    ACS APPLIED MATERIALS & INTERFACES, 2024, 16 (45) : 62213 - 62221
  • [27] Transition metal embedded C2N with efficient polysulfide immobilization and catalytic oxidation for advanced lithium-sulfur batteries: A first principles study
    Lin, He
    Jin, Rencheng
    Wang, Aili
    Zhu, Shunguan
    Li, Hongzhen
    CERAMICS INTERNATIONAL, 2019, 45 (14) : 17996 - 18002
  • [28] First-Principles Investigation of Phosphorus-Doped Graphitic Carbon Nitride as Anchoring Material for the Lithium-Sulfur Battery
    Chen, Yuehui
    Liu, Fengxia
    Wei, Shuang
    Xia, Yingkai
    Li, Xiaodong
    Liu, Shengnan
    Zhang, Xu
    Tang, Shuwei
    Shen, Ding
    Dong, Wei
    Yang, Shaobin
    MOLECULES, 2024, 29 (12):
  • [29] Metal-N4@Graphene as Multifunctional Anchoring Materials for Na-S Batteries: First-Principles Study
    Yang, Kaishuai
    Liu, Dayong
    Sun, Yiling
    Qian, Zhengfang
    Zhong, Shengkui
    Wang, Renheng
    NANOMATERIALS, 2021, 11 (05)
  • [30] Anchoring ability and catalytic activity of B2C2 monolayer as the lithium-sulfur batteries cathode materials: A first principle calculation
    Cao, Zhigang
    Wu, Huifang
    An, Yukai
    CHEMICAL PHYSICS, 2025, 588