Reactive molecular dynamics simulations reveal hydrogen fate steering and the catalytic promotion mechanism of MgH₂ nanoparticles in methanol combustion.

Authors

Tengfei Wang, Mingzhu Liu, Dengxue Ma, Xuehai Ju

Published in

Journal of molecular graphics & modelling. Volume 150. Pages 109618. Oct 15, 2026. Epub Oct 15, 2026.

Abstract

Magnesium hydride nanoparticles are promising combustion promoters with poorly understood atomistic mechanisms. Using ReaxFF molecular dynamics simulations, we elucidate the mechanism by which MgH₂ nanoparticles promote methanol combustion. MgH₂ reduces the apparent activation energy of methanol combustion by 58% and accelerates methanol decomposition. H-element tracking reveals that MgH₂ draws methyl hydrogen from the formaldehyde intermediate and the abstracted hydrogen atoms are oxidized to form H₂O, with 73.1% of MgH₂-derived hydrogen forming H₂O instead of H₂, raising the CO₂/CO ratio from 0.91 to 1.79 at 3000 K. Furthermore, under an equal number of nanoparticles, the MgH₂ loading increases with particle size, and its promoting effect is enhanced with increasing particle size for the three investigated sizes (40, 50, and 60 Å): the 60 Å nanoparticle exhibits the highest peak decomposition rate, the fastest reactant consumption, and the most complete fragmentation, owing to its greater Mg-H bond abundance. These findings establish MgH₂ as an active promoter and guide MgH₂/methanol nanofluid fuel design.

PMID:
42887440
Bibliographic data and abstract were imported from PubMed on 17 Oct 2026.

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