@article{Gorai20254c06640,
abstract = {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 CO2−2, and N2 to 2N3–, which could be intermediates in further reactions.},
author = {Gorai, Deepak Kumar, Metiu, Horia, Agarwal, Vishal},
title = {Theoretical Investigation of Solvated Electron Chemistry in Molten CaCl2},
journal = {The Journal of Physical Chemistry C},
volume = {129},
pages = {4907–4914},
year = {2025},
issn = {10},
doi = {10.1021/acs.jpcc.4c06640},
url = {https://doi.org/10.1021/acs.jpcc.4c06640},
}