Atomistic Mechanism and Long-Term Stability of Using Chlorinated Graphdiyne Film to Reduce Lithium Dendrites in Rechargeable Lithium Metal Batteries

Wang，Lina1; Luo，Guangfu1,2

2021

10.1021/acs.nanolett.1c02429

NANO LETTERS   影响因子和分区

1530-6984

1530-6992

The formation of lithium dendrites remains one of the biggest challenges of commercializing rechargeable lithium metal batteries. Here, we combine classical molecular dynamics simulations and first-principles calculations to study the possibility of utilizing modified graphdiyne film, which possesses intrinsic nanopores, as a stable "nanosieve"to reduce the lithium dendrites on anode. We find that through a mechanism resembling the hydraulic jump in fluid dynamics, graphdiyne film can enforce the concentration uniformity of lithium ions even under a highly non-uniform electric field and thus can induce a uniform nucleation of lithium metal. We further show that bare graphdiyne film can be gradually metalized by lithium metal, but the chlorination of graphdiyne significantly increases its resistance to the metalization and easily conducts the lithium ions. These properties together suggest that the chlorinated graphdiyne can potentially be used as a stable membrane to reduce the lithium dendrites in rechargeable lithium metal batteries.

density functional theory graphdiyne lithium dendrite lithium metal batteries molecular dynamics

SCI ; EI

英语

第一 ; 通讯

Introduced Innovative R&D Team of Guangdong[2017ZT07C062] ; Guangdong Provincial Key Laboratory of Computational Science and Material Design[2019B030301001]

Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics

Chemistry, Multidisciplinary ; Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter

WOS:000696095200026

AMER CHEMICAL SOC

20213610869501

Calculations ; Electric fields ; Lithium-ion batteries ; Molecular dynamics

Lithium and Alloys:542.4 ; Electricity: Basic Concepts and Phenomena:701.1 ; Physical Chemistry:801.4 ; Mathematics:921

MATERIALS SCIENCE

2-s2.0-85114292266

Scopus

1.Department of Materials Science and Engineering,Southern University of Science and Technology,Shenzhen,518055,China
2.Guangdong Provincial Key Laboratory of Computational Science and Material Design,Southern University of Science and Technology,Shenzhen,518055,China

Wang，Lina,Luo，Guangfu. Atomistic Mechanism and Long-Term Stability of Using Chlorinated Graphdiyne Film to Reduce Lithium Dendrites in Rechargeable Lithium Metal Batteries[J]. NANO LETTERS,2021,21(17):7284-7290.

Wang，Lina,&Luo，Guangfu.(2021).Atomistic Mechanism and Long-Term Stability of Using Chlorinated Graphdiyne Film to Reduce Lithium Dendrites in Rechargeable Lithium Metal Batteries.NANO LETTERS,21(17),7284-7290.

Wang，Lina,et al."Atomistic Mechanism and Long-Term Stability of Using Chlorinated Graphdiyne Film to Reduce Lithium Dendrites in Rechargeable Lithium Metal Batteries".NANO LETTERS 21.17(2021):7284-7290.