Decomposition of methanol on nanosized tube of magnesium oxide: A theoretical study

摘要: Abstract The interaction of a methanol molecule with an MgO nanotube was investigated by using density functional calculations. It mainly found that (1) the adsorption process is associative in exterior surface and dissociative at ends tube; (2) most stable states, calculated energies are about −29.5 −35.6 kcal/mol for adsorptions, respectively; (3) small barrier energy 5.6 kcal/mol must be overcome to get final structure process; (4) cleavage O–H bond more favorable than C–O 7.0 8.5 kcal/mol, thermodynamically kinetically, (5) processes influence electronic properties processes; (6) HOMO/LUMO gap tube significantly reduced from 4.63 3.94 eV upon cleavage.