Characterization of Lewis acid sites on the (100) surface of beta-AlF3: Ab initio calculations of NH3 adsorption.
作者： S. Mukhopadhyay , B. G. Searle , N. M. Harrison , C. L. Bailey , A. Wander
DOI: 10.1063/1.2933523
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摘要: The current study employs hybrid-exchange density functional theory to show that the Lewis base, NH(3), binds beta-AlF(3) (100) surface with a binding energy (BE) of up -1.96 eV per molecule. This is characteristic strong acid. NH(3) predominately due electrostatic interactions. There only small charge transfer from molecule surface. BE as function coverage computed and used develop lattice Monte Carlo model which predict temperature programed desorption (TPD) spectrum. Comparison experimental TPD studies strongly suggests these structural models mechanisms are good approximations those occur on real AlF(3) surfaces.
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