Levitation effect and its relationship with the underlying potential energy landscape

Rajappa, Chitra ; Yashonath, Subramanian (1999) Levitation effect and its relationship with the underlying potential energy landscape The Journal of Chemical Physics, 110 (12). pp. 5960-5968. ISSN 0021-9606

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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v110/i12/p596...

Related URL: http://dx.doi.org/10.1063/1.478496


Positions of potential energy minima for spherical monatomic sorbates in zeolite NaY have been identified for different sizes of the sorbate. It is found that for small sorbates (α ≤4.96 Å ) there are only six adsorption sites per α -cage, which are located close to the inner surface of the α -cage. For larger sorbates, additional sites of comparable energies appear close to the 12-ring window which forms the bottleneck for intercage diffusion. Minimum energy paths between these sites have been computed. These suggest that the barriers for both intracage and intercage site-to-site migrations are comparable and decrease with increase in sorbate size. Earlier simulation studies on the diffusion of monatomic sorbates in zeolites indicated that there is a dramatic change in the nature of dependence of D on sorbate size around 4.96 Å , for zeolite NaY. Therefore, the present results suggest that the dependence of D on sorbate size and the changes in the potential energy landscape are correlated. The sorbate-zeolite system is characterized by a flatter potential energy landscape when the sorbate size is large.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
Keywords:Zeolites; Potential Energy Surfaces; Adsorption; Sodium Compounds; Self-diffusion; Surface Diffusion
ID Code:55816
Deposited On:19 Aug 2011 05:44
Last Modified:19 Aug 2011 05:44

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