Interfacial reaction between methane and mechanically-activated iron was investigated using gas chromatography and DV-Xa molecular orbital method. Iron powder was placed inside a milling vessel, and was subsequently milled together in methane atmosphere. The generation of hydrogen was detected by the gas chromatography, suggesting that the adsorption and decomposition of methane occurred on the milled powder. The decomposition rate was dependent on the milling force. When the methane molecules approached to the near-surface iron atoms, the bond overlap population (BOP) of the methane varied with the interfacial distance. The BOP between C and H atoms due to covalent bond decreased with decreasing the distance, suggesting that the C-H bond strength weakened with the adsorption. Thus, the milling force effectively makes the methane molecular approach to the newly-generated iron surfaces and induces the adsorption and decomposition of the methane.

Mechanochemical control of methane adsorption and dissociation on newly-generated iron surfaces

243rd National Meeting (2012)

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