Theoretical Investigation of Solvated Electron Chemistry in Molten CaCl<sub>2</sub>
We used ab initio molecular dynamics calculations to examine a solution of Ca in molten CaCl2. The dissolved Ca atoms ionize spontaneously and form solvated electrons whose state varies in time to form a polaron (one solvated electron) or a bipolaron (a pair of solvated electrons) or be in a delocalized state. We examined the reaction of solvated electrons with gaseous H2, CH4, CO2, and N2. The solvated electrons reduce H2 to 2H–, CH4 to CH3– + H–, CO2 to CO22−, and N2 to 2N3–, which could be intermediates in further reactions.
Authors
- Vishal Agarwal (ORCID: https://orcid.org/0000-0001-8581-4780)
- Horia Metiu (ORCID: https://orcid.org/0000-0002-3134-4493)
- Deepak Kumar Gorai (ORCID: https://orcid.org/0000-0002-2461-9209)
Institutions
- University of California, Santa Barbara (US)
- Indian Institute of Technology Kanpur (IN)
Publication Details
- Journal
- The Journal of Physical Chemistry C
- Published
- 2025-02-26
- DOI
- https://doi.org/10.1021/acs.jpcc.4c06640
- Primary Topic
- Molten salt chemistry and electrochemical processes
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Department of Science and Technology, Ministry of Science and Technology, India