Transforming Bicarbonate to Oxalic Acid: A Photocatalytic Pathway Unveiled by Experiment and Theory
Abstract The theoretical route for the transformation of bicarbonate ( $$[\hbox {HCO}_{3}]^-$$ ) into $${\hbox {H}_2\hbox {C}_2\hbox {O}_4}$$ was explored with density functional theory (DFT). Chromatography analysis evidences the formation of $${\hbox {H}_2\hbox {C}_2\hbox {O}_4}$$ . Calculations show that $$[HCO_3]^{\bullet }$$ can be present on the surface as the radical $$^{\bullet }\hbox {OCOOH}$$ or as the anion ( $$[\hbox {HCO}_{3}]^-$$ ). This indicates that oxalic acid can be obtained from bicarbonate. The identified theoretical energy barrier was 1.65 eV, corresponding to the activation of the $$^{\bullet }\hbox {OCOOH}$$ by an electron.
Authors
- Hugo Olvera‐Vargas
- Jesús Muñiz (ORCID: https://orcid.org/0000-0002-7165-0268)
- R. Suárez (ORCID: https://orcid.org/0000-0002-7963-3307)
- O. Castro-Ocampo (ORCID: https://orcid.org/0000-0003-2158-1994)
- Isaías Hernández-Pérez (ORCID: https://orcid.org/0000-0003-1607-3434)
- Vicente Garibay-Feblés (ORCID: https://orcid.org/0000-0002-1302-9844)
- Leonardo González–Reyes (ORCID: https://orcid.org/0000-0003-3190-8911)
Institutions
- Universidad Autónoma Metropolitana (MX)
- Mexican Institute of Petroleum (MX)
- Universidad Nacional Autónoma de México (MX)
Publication Details
- Journal
- Topics in Catalysis
- Published
- 2025-11-03
- DOI
- https://doi.org/10.1007/s11244-025-02230-9
- Primary Topic
- Photochemistry and Electron Transfer Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Universidad Nacional Autónoma de México