Modeling Pb(II) Adsorption on Mineral Surfaces: Bridging Density Functional Theory and Experiment with Thermodynamic Insights

Bjorklund, Jennifer L.; Augustine, Logan J.; Tamijani, Ali Abbaspour; Trainor, Thomas P.; Chaka, Anne M.; Mason, Sara E.

doi:10.1021/acs.jpca.5c00390

Title: Modeling Pb(II) Adsorption on Mineral Surfaces: Bridging Density Functional Theory and Experiment with Thermodynamic Insights

Journal Article · 05 March 2025 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI: https://doi.org/10.1021/acs.jpca.5c00390 · OSTI ID:2543056

^[1]; Augustine, Logan J. ^[2]; Tamijani, Ali Abbaspour ^[2]; Trainor, Thomas P. ^[3];

^[4];

^[1]

University of Iowa, Iowa City, IA (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)
University of Iowa, Iowa City, IA (United States)
University of Alaska, Fairbanks, AK (United States)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Despite decades of work on aqueous lead (Pb) adsorption on α-Fe₂O₃ (hematite) and α-Al₂O₃ (alumina), gaps between measurements and modeling obscure molecular-level understanding. Achieving well-matched geometries between theory and experiment for mineral-water interfaces is a hurdle, as surface functional group type and distribution must be accounted for in determining mechanisms. Additionally, computational methods that can describe the substrate are often not appropriate to capture aqueous effects. Progress requires focusing on well-studied and relevant systems, such as key facets (001), (012), and (110) of hematite and alumina, and ubiquitous contaminants such as aqueous Pb. In the past, bulk-parameterized bond-valence principles were used to rationalize Pb(II) adsorption trends. These approaches can break down at surfaces, where flexible bonding environments and adsorption-induced surface relaxations play a critical role. Here, we adapt and apply a density functional theory (DFT) and thermodynamics framework, integrating DFT-calculated energies with experimental data and electrochemical principles, to predict Pb(II) adsorption. Our model results capture trends across the full set of surfaces and predict that inner-sphere Pb(II) sorption on (001) alumina varies from unfavorable to weakly favorable across a range of pH conditions. Furthermore, this aligns with experimental insights that Pb(II) interacts at that surface through outer-sphere interactions. Extending to Fe(II) adsorption, we demonstrate a coverage-dependent site preference, potentially explaining disorder in overlayers grown by the oxidative adsorption of Fe(II) on hematite (001).

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-76RL01830; SC0012704

OSTI ID:: 2543056

Report Number(s):: BNL--227943-2025-JAAM

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 11 Vol. 129; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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