@article{Dutta2023,
abstract = {A melt containing 1% FeCl3 and 99% KCl is a good catalyst for methane pyrolysis, while molten KCl has almost no catalytic activity. We use ab initio molecular dynamics, based on density functional theory, to examine why this surprising behavior takes place. We find that in this ionic salt, the charge on the iron fluctuates between Fe3+ and Fe2+, and the conversion to Fe2+ takes charge from several chlorine ions, which become active for methane dissociation. We speculate that such activation is general and takes place for any dopant Mn+, which has a state M(n–1)+.},
author = {Dutta, Sajal Kanti and Singh, Baljit and Metiu, Horia and Agarwal, Vishal},
doi = {10.1021/acs.jpcc.3c07024},
journal = {Journal of Physical Chemistry C},
volume ={128},
number ={1},
pages = {123–128},
publisher = {American Chemical Society},
title = {{Increase of the Catalytic Activity of Molten Salts by Doping : Methane Activation}},
url = {https://pubs.acs.org/doi/10.1021/acs.jpcc.3c07024},
year = {2023}
}