Mechanistic understanding of Nickel(II) adsorption onto fluorapatite-based natural phosphate via Rietveld refinement combined with Monte Carlo simulations

Rachid El Kaim Billah, Fatima El Bachraoui, Brahim El Ibrahimi, Hicham Abou Oualid, Zineb Kassab, Germán Giácoman-Vallejos, Mika Sillanpää, Mahfoud Agunaou, Abdessadik Soufiane, Youness Abdellaoui

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

Abstract

This paper thoroughly investigated the adsorption mechanism of nickel ions (Ni2+) on fluorapatite-based natural phosphate (AFap) by Rietveld refinement combined with Monte Carlo simulations. The experimental results indicated that the cation exchange was the predominant mechanism in removing Ni2+ ions and the Pseudo first order described better the kinetic data suggesting that the adsorption rate depended on the concentration. The application of Rietveld structure refinement confirmed the preferable cation-exchange sites for Ni2+ in the AFap structure at low and high metal concentrations. Accordingly, Ni2+ occupancies within the AFap structure were estimated, and a new chemical formula was proposed. Additionally, Monte Carlo simulations gave more insights into the pH effect on the Ni2+ uptake behavior onto AFap surface through the energetic analysis and system configuration. The results highlight the noticeable ability of the phosphate surface to adsorb Ni2+ in the near-neutral environment compared to the acidic one.

Original languageEnglish
Article number123023
JournalJournal of Solid State Chemistry
Volume310
DOIs
Publication statusPublished - Jun 2022

Keywords

  • Adsorption mechanism
  • Fluorapatite
  • Monte Carlo simulation
  • Nickel ions
  • Rietveld refinement

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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