Hydrogen abstraction from methane by Li doped MgO: A periodic quantum mechanical study

Orlando, R.; Corà, F.; Millini, R.; Perego, G.; Dovesi, R.
November 1996
Journal of Chemical Physics;11/15/1996, Vol. 105 Issue 19, p8937
Academic Journal
The catalytic abstraction of hydrogen from methane on the (001) surface of Li-doped MgO has been studied at the ab initio level within the periodic unrestricted Hartree–Fock approximation. The catalyst is modeled with an infinite slab, periodic in two dimensions and of finite thickness. Active sites for the reaction are surface O- radical ions resulting from coupling with the Li+ dopants; in the periodic model they are regularly distributed upon the surface. At 0 K the energy difference between reactants and products is close to zero, but a potential barrier of 18 kcal/mol is found to reach the transition state. Relaxation of ions in the zone of the Li+/O- couple stabilizes the reaction products, and plays a fundamental role in the energy balance. © 1996 American Institute of Physics.


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