Effects of nanoconfinement and surface charge on iron adsorption on mesoporous silica

Greathouse, Jeffery A.; Duncan, Tyler J.; Ilgen, Anastasia G.; Harvey, Jacob A.; Criscenti, Louise J.; Knight, Andrew W.

doi:10.1039/d1en00066g

Effects of nanoconfinement and surface charge on iron adsorption on mesoporous silica

Journal Article · Thu Jun 03 00:00:00 EDT 2021 · Environmental Science: Nano

DOI:https://doi.org/10.1039/d1en00066g· OSTI ID:1787539

^[1]; Duncan, Tyler J. ^[1]; ^[1]; ^[1]; Criscenti, Louise J. ^[1]; Knight, Andrew W. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Here, we present a combined molecular dynamics (MD) simulation and X-ray absorption fine structure (XAFS) spectroscopic investigation of aqueous iron adsorption on nanoconfined amorphous silica surfaces. The simulation models examine the effects of pore size, pH (surface charge), iron valency, and counter-ion (chloride or hydroxide). The simulation methods were validated by comparing the coordination environment of adsorbed iron with coordination numbers and bond lengths derived from XAFS. In the MD models, nanoconfinement effects on local iron coordination were investigated by comparing results for unconfined silica surfaces and in confined domains within 2 nm, 4 nm, and 8 nm pores. Experimentally, coordination environments of iron adsorbed onto mesoporous silica with 4 nm and 8 nm pores at pH 7.5 were investigated. The effect of pH in the MD models was included by simulating Fe(II) adsorption onto negatively charged SiO₂ surfaces and Fe(III) adsorption on neutral surfaces. The simulation results show that iron adsorption depends significantly on silica surface charge, as expected based on electrostatic interactions. Adsorption on a negatively charged surface is an order of magnitude greater than on the neutral surface, and simulated surface coverages are consistent with experimental results. Pore size effects from the MD simulations were most notable in the adsorption of Fe(II) at deprotonated surface sites (SiO^-), but adsorption trends varied with concentration and aqueous Fe speciation. The coordination environment of adsorbed iron varied significantly with the type of anion. Considerable ion pairing with hydroxide anions led to the formation of oligomeric surface complexes and aqueous species, resulting in larger iron hydroxide clusters at higher surface loadings.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1787539

Alternate ID(s):: OSTI ID: 1810159
OSTI ID: 1785809

Report Number(s):: SAND--2021-6552J; 696593

Journal Information:: Environmental Science: Nano, Journal Name: Environmental Science: Nano Journal Issue: 7 Vol. 8; ISSN 2051-8153

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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