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Author(s):   Hu, C.W.; Yang, H.-Q.; Wong, N-B.; Chen, Y.-Q.; Gong, M.-C.; Tian, A.-M.; Li, C.; Li, W.-K.
Title:   Theoretical Study on the Mechanism of the Reaction of CH4 + MgO
Journal:   J. Phys. Chem. A
Volume:   107
Page(s):   2316 - 2323
Year:   2003
Reference type:   Journal article
Squib:   2003HU/YAN2316-2323

Reaction:   Mg(OH)CH3CH3OH + Mg
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Quantum calculations of reaction pathways for MgO + CH4. No rate constants reported. Only overall energetics and barriers to reactions. Used MP2/6-311+G(2d,2p) method.

MgO + CH4 -> Mg(OH) + CH3 Hr = -38.9 kJ/mol Ea = 26.8 kJ/molMgO + CH4 -> Mg(OH)CH3 Hr = -291.9 kJ/mol Ea = 46.4 kJ/molMg(OH)CH3 -> Mg + CH3OH Hr = +205.4 kJ/mol Ea = 348.2 kJ/mol

Formation of Mg(OH)CH3 is very exothermic, but with a barrier of 46 kJ/mol.
Formation of MgOH + CH3 is somewhat exothermic, and has a smaller barrier of 27 kJ/mol.
Formation of Mg + CH3OH is relatively exothermic (87 kJ/mol), but pathway goes through very stable species Mg(OH)CH3, thus unlikely as a pathway since large barrier to decomposition of Mg(OH)CH3.

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