Effects of interlayer spacing and applied pressure on the lanthanide transport in MoS_(2)-based two-dimensional channels  

作　　者：Qinsi Xiong Chong Liu George C.Schatz 

机构地区：[1]Department of Chemistry,Northwestern University,Evanston,IL,USA [2]Pritzker School of Molecular Engineering,University of Chicago,Chicago,IL,USA

出　　处：《International Journal of Smart and Nano Materials》2024年第3期579-592,共14页国际智能和纳米材料杂志（英文）

基　　金：supported by the U.S.Department of Energy [DE-SC0022231].

摘　　要：Rare-earth elements(REEs)are critical to modern industry but difficult to separate due to their subtle and monotonic changes in physico-chemical properties.MoS2-based two-dimensional(2D)materials offer novel opportunities for enhancing REE separation,exhibiting a distinct volcano-shaped transport performance distribution that peaks at Sm3+.However,the specific contributions of thermodynamic and kinetic factors to ion transport within 2D confinement remain unclear.In this study,we conducted a series of non-equilibrium all-atom molecular dynamics(MD)simulations to explore the effects of interlayer spacing and external pressure on the transport of lanthanide ions inÅ-scale acetate functionalized 2D MoS2(MoS2-COOH)channels.We examined ion entry and permeation rates,water flux,dehydration,and binding modes.The simulation results reveal that the transport trends of lanthanide ions are jointly driven by the dehydration degree and the relative-binding strengths of ions to water and to the acetate within the 2D channels.Notably,the dehydration pattern of lanthanide ions during permeation is closely linked to kinetic factors.Overall,this study provides a detailed atomistic understanding of the mechanisms under-lying lanthanide ion transport under confinement.These findings point to the significant potential for tuning confinement and chemical functionalization withinÅ-scale channels for more efficient REE separation.

关 键 词：MoS_(2) 2D channels Lanthanide ions ion transport nanofluidics 

分 类 号：O62[理学—有机化学]