Computational screening of fly ash zeolite sorbents for boric acid removal

Findley, John; Granite, Evan J.; Grol, Eric; Steckel, Janice A.

doi:10.1002/aic.70065

Computational screening of fly ash zeolite sorbents for boric acid removal

Journal Article · Mon Sep 15 00:00:00 EDT 2025 · AIChE Journal

DOI:https://doi.org/10.1002/aic.70065· OSTI ID:3005559

Findley, John ^[1]; Granite, Evan J. ^[2]; ^[3]; ^[3]

National Energy Technology Laboratory (NETL), Pittsburgh, PA (United States); National Energy Technology Laboratory (NETL), NETL Support Contractor, Pittsburgh, PA (United States)
US Department of Energy (USDOE), Washington DC (United States)
National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)

In the United States, many impoundments at coal-fired power plants contain elevated contaminants like arsenic, boron, barium, and selenium. Zeolites synthesized from fly ash show promise as sorbents for these contaminants. However, optimizing sorption capacity is challenging due to numerous possible topologies, silicon to aluminum (Si/Al) ratios, and cation types. In this study, molecular simulations are used to design cationic zeolites for boric acid adsorption. Force field models based on quantum mechanical calculations (PBE + D2) for Na-, Ca-, Mn-, and Fe-exchanged chabazite and LTA are presented. The new D2FF force fields reproduce DFT energies with about half the error of UFF. Zeolite performance depends on Si/Al ratio and cation type, with low Si/Al ratio chabazite (CHA) and phillipsite (PHI) zeolite frameworks exchanged with Ca²⁺ or Na⁺/Ca²⁺ mixtures showing the highest adsorption. In conclusion, these findings suggest tailored fly ash-derived zeolites could provide effective boron removal from leachate ponds.

View Accepted Manuscript (DOE)

Research Organization:: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy and Carbon Management (FECM)

OSTI ID:: 3005559

Report Number(s):: DOE/NETL--2022/3349

Journal Information:: AIChE Journal, Journal Name: AIChE Journal Journal Issue: 1 Vol. 72; ISSN 1547-5905; ISSN 0001-1541

Publisher:: American Institute of Chemical EngineersCopyright Statement

Country of Publication:: United States

Language:: English

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Computational screening of fly ash zeolite sorbents for boric acid removal

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