@article{Srivastava2025,
title = {Vapor and Molten Mg-Based Catalysts for Methane Activation},
journal = {Journal of Physical Chemistry C},
volume  = {130},
pages = {871-1124},
year = {2026},
issn = {2},
doi = {10.1021/acs.jpcc.5c05697},
url = {https://doi.org/10.1021/acs.jpcc.5c05697},
author = {Juhi Srivastava, Horia Metiu, Vishal Agarwal},
abstract = {Methane (CH4) pyrolysis using molten catalysts offers a promising route for COx-free, clean hydrogen (H2) production. We used density functional theory to investigate the catalytic activity of molten magnesium, molten zinc, and a molten Zn/Mg alloy. We find that molten Mg and Zn exhibit substantial catalytic activity, with methane activation barriers ranging from 165 to 181 and 138 to 192 kJ/mol, respectively. In contrast, their vapors show much higher barriers (338 kJ/mol for Mg and 336 kJ/mol for Zn). Alloying Mg and Zn in a 1:1 ratio yields activation barriers of 177 to 190 kJ/mol, comparable to those of pure molten Mg. The performance of molten Mg, Zn, and Mg-Zn is competitive with that of other molten metal catalysts. We have found that a carbon atom inserted in molten Mg migrates to the surface, whereas in molten Zn and in the Mg–Zn alloy, the carbon atom prefers to be located inside the melt.}
}