Nanoconfinement matters in humidified CO2 interaction with metal silicates

Zare, Siavash; Uddin, K. M. Salah; Funk, Andreas; Miller, Quin S.; Abdolhosseini Qomi, Mohammad Javad

doi:10.1039/d2en00148a

Nanoconfinement matters in humidified CO₂ interaction with metal silicates

Journal Article · Mon Aug 22 00:00:00 EDT 2022 · Environmental Science: Nano

DOI:https://doi.org/10.1039/d2en00148a· OSTI ID:1893846

^[1]; Uddin, K. M. Salah ^[2]; Funk, Andreas ^[3]; ^[4]; ^[1]

Univ. of California, Irvine, CA (United States)
University of Kassel (Germany)
University of Kassel (Germany); University of Siegen (Germany)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

With enigmatic observations of enhanced reactivity of wet CO₂-rich fluids with metal silicates, the mechanistic understanding of molecular processes governing carbonation proves critical in designing secure geological carbon sequestration and economical carbonated concrete technologies. Here, we use the first principle and classical molecular simulations to probe the impact of nanoconfinement on physicochemical processes at the rock–water–CO₂ interface. We choose nanoporous calcium–silicate–hydrate (C–S–H) and forsterite (Mg₂SiO₄) as model metal silicate surfaces that are of significance in cement chemistry and geochemistry communities, respectively. We show that while a nanometer-thick interfacial water film persists at unsaturated conditions consistent with in situ infrared spectroscopy, the phase behavior of the water–CO₂ mixture changes from its bulk counterpart depending on the surface chemistry and nanoconfinement. We also observe enhanced solubility at the interface of water and CO₂ phases, which could amplify the CO₂ speciation rate. Additionally, through free energy calculations, we show that CO₂ could be found in a metastable state near the C–S–H surface, which can potentially react with surface water and hydroxyl groups to form carbonic acid and bicarbonate. These findings support the explicit consideration of nanoconfinement effects in reactive and non-reactive pore-scale processes.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC05-76RL01830; SC0022301

OSTI ID:: 1893846

Alternate ID(s):: OSTI ID: 1884611

Report Number(s):: PNNL-SA-175649

Journal Information:: Environmental Science: Nano, Journal Name: Environmental Science: Nano Journal Issue: 10 Vol. 9; ISSN 2051-8153

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Nanoconfinement matters in humidified CO2 interaction with metal silicates

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