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Journal Article

Structure and chemical activity of point defects on MgCl2 (001) surface

MPS-Authors
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Costuas,  K.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Parrinello,  M.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Costuas, K., & Parrinello, M. (2002). Structure and chemical activity of point defects on MgCl2 (001) surface. The Journal of Physical Chemistry B, 106(17), 4477-4481.


Cite as: https://hdl.handle.net/21.11116/0000-000E-EE65-5
Abstract
MgCl2 is a support of choice for industrial production of
polyolefins in Ziegler-Natta catalysis. Recent experiments have
shown that the inert (001) MgCl2 surface can be activated by
electron irradiation. To better understand this process, we
have studied the properties of point defects on the (001)
surface and their interaction with TiCl4. We have used density
functional theory and Car-Parrinello methods and calculated
mono- and di-vacancies of Cl and Cl-. Particularly interesting
is the case of Cl di-vacancy which is heavily reconstructed and
forms with TiCl4 a structure where the Ti atom is bounded with
a Mg atom.