Porphyrins as a Platform for Lithium-Selective Two-Dimensional Membranes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F25%3A00638973" target="_blank" >RIV/61388963:_____/25:00638973 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216224:14740/25:00143109

Výsledek na webu

<a href="https://doi.org/10.1021/acs.jpclett.5c01874" target="_blank" >https://doi.org/10.1021/acs.jpclett.5c01874</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpclett.5c01874" target="_blank" >10.1021/acs.jpclett.5c01874</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Porphyrins as a Platform for Lithium-Selective Two-Dimensional Membranes

Popis výsledku v původním jazyce

Two-dimensional ion-selective membranes provide an appealing avenue for extracting lithium from naturally occurring aqueous brine solutions. Most current work is focused on graphene-based membranes, where the dynamics of ion permeation is determined by noncovalent pore-ion interactions, and the main challenge is achieving precise control over the pore size. Here, we propose that porphyrins, macrocycles with atomically precise pores similar to 2.6 & Aring, in diameter, are attractive alternative building blocks for lithium-selective membranes. We use ab initio molecular dynamics with enhanced sampling to investigate the permeability of porphene, an archetypal porphyrin-based material, toward ions present in lithium brine. Our simulations show that porphene is highly permeable to lithium and impermeable to sodium and potassium, while the permeability of magnesium can be controlled by pH. These results demonstrate that membranes based on porphene, or more generally on 2D materials containing porphyrins, may be useful for sustainably extracting lithium from brine.

Název v anglickém jazyce

Porphyrins as a Platform for Lithium-Selective Two-Dimensional Membranes

Popis výsledku anglicky

Two-dimensional ion-selective membranes provide an appealing avenue for extracting lithium from naturally occurring aqueous brine solutions. Most current work is focused on graphene-based membranes, where the dynamics of ion permeation is determined by noncovalent pore-ion interactions, and the main challenge is achieving precise control over the pore size. Here, we propose that porphyrins, macrocycles with atomically precise pores similar to 2.6 & Aring, in diameter, are attractive alternative building blocks for lithium-selective membranes. We use ab initio molecular dynamics with enhanced sampling to investigate the permeability of porphene, an archetypal porphyrin-based material, toward ions present in lithium brine. Our simulations show that porphene is highly permeable to lithium and impermeable to sodium and potassium, while the permeability of magnesium can be controlled by pH. These results demonstrate that membranes based on porphene, or more generally on 2D materials containing porphyrins, may be useful for sustainably extracting lithium from brine.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry Letters

ISSN

1948-7185

e-ISSN

—

Svazek periodika

16

Číslo periodika v rámci svazku

36

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

9408-9413

Kód UT WoS článku

001562298800001

EID výsledku v databázi Scopus

2-s2.0-105015641783