Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations ...
Understanding carbonate speciation and how it may be modulated is essential for the advancement of carbon dioxide (CO 2 ) capture and storage technologies, which often rely on the transformation of CO 2 into carbonate, e.g. via the formation of carbonate minerals. To date, few atomic-level, quantum-...
| Main Authors: | , , , |
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| Format: | Text |
| Language: | unknown |
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Taylor & Francis
2024
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| Online Access: | https://dx.doi.org/10.6084/m9.figshare.26270203.v1 https://tandf.figshare.com/articles/journal_contribution/Modeling_bicarbonate_formation_in_an_alkaline_solution_with_multi-level_quantum_mechanics_molecular_dynamics_simulations/26270203/1 |
| Summary: | Understanding carbonate speciation and how it may be modulated is essential for the advancement of carbon dioxide (CO 2 ) capture and storage technologies, which often rely on the transformation of CO 2 into carbonate, e.g. via the formation of carbonate minerals. To date, few atomic-level, quantum-mechanics-based simulations have been carried out to characterize how carbonic acid (H 2 CO 3 ) and bicarbonate (HCO3−) form in aqueous solution, and how pH affects this process. Recently, Martirez and Carter utilized rare-event sampling density functional theory molecular dynamics simulations in combination with multi-level embedded correlated wavefunction theory, thus accounting for both solvent dynamics and electron correlation accurately, to elucidate the mechanism of H 2 CO 3 formation in neutral solution ( J. Am. Chem. Soc. , 145, 12561, 2023). Here, we perform a complementary simulation using the same method to map out the energetics of HCO3− formation from dissolved CO 2 in basic solution. We find that, as ... |
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