Understanding cation selectivity in carbon nanopores with hybrid first-principles/continuum simulations: Implications for water desalination and separation technologies

Cheng Zhan, Tuan Anh Pham, Fikret Aydin, Eric Schwegler, Aleksandr Noy

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Understanding ion adsorption in porous carbons is critical for a wide range of technologies, including water desalination and energy storage. In this work, we combined density functional theory with a continuum solvation model to investigate thermodynamics and kinetics of the adsorption process of alkali metal ions from aqueous solutions into carbon nanopores with different sizes and geometries. We found that cations with a larger ionic radius are more favorable to enter the nanopores because of a lower energy penalty of dehydration. In addition, the pore size and geometry were found to have a significant impact on the ion−pore interaction under confinement and cation selectivity. Our study highlights a complex interplay among nanopore geometry, ion size, and hydration on the cation adsorption selectivity, suggesting that tuning the porosity could represent a general strategy for improving ion separations.

Original languageEnglish (US)
Pages (from-to)9740-9748
Number of pages9
JournalACS Applied Nano Materials
Volume3
Issue number10
DOIs
StatePublished - Oct 23 2020
Externally publishedYes

Keywords

  • Cation selectivity
  • Continuum solvation model
  • Density functional theory
  • Nanopore
  • Separation

ASJC Scopus subject areas

  • Materials Science(all)

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