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New method for analyzing systems of channels and cavities in crystalline porous materials

Name
Andrey
Surname
Golov
Scientific organization
Samara Center for Theoretical Materials Science, Samara University
Academic degree
Master degree
Position
Junior Research Scientist
Scientific discipline
New materials, Manufacturing technologies & Processes
Topic
New method for analyzing systems of channels and cavities in crystalline porous materials
Abstract
In this work, we describe new method for analyzing of crystalline porous materials based on the Voronoi partition of the crystal space.
We have applied our method for 231 structures from the Database of Zeolite Structures. The widest 3-, 2- and 1-periodic channels in the structures were found. Volume and surface area of the channels were calculated and the topologies of the channels systems were identified.
Keywords
Crystalline porous materials, zeolite, Voronoi tessellation, pore analysis.
Summary

New method for analyzing systems of channels and cavities in crystalline porous materials

Andrey A. Golov,a Vladislav A. Blatov,a Davide M. Proserpioa,b

aSamara Center for Theoretical Materials Science, Samara University, Samara, Russia

bDipartimento di Chimica, Università degli Studi di Milano, Milano, Italy

E-mail: 4d187378angolov1990@mail.ru

The crystalline porous materials such as MOFs and zeolites have wide industrial application. These materials are actively used for catalysis [1], gas storage [2] and separation [3]. One of the most important characteristic of crystalline adsorbents and catalysts is the information about system of channels and cavities and their geometry and topology. Previously, various methods were proposed based on grid [4], Delaunay [5] and Voronoi [6] tessellation approaches for calculation of pore descriptors in crystal structures.

In this work, we describe a new alternative method for analyzing of crystalline porous materials. This method is based on the Voronoi partition of the crystal space. As shown in article [7] the Voronoi net formed by vertices and edges of the Voronoi polyhedrons can be successfully used to find accessible channels (for a spherical probe with given radius) and its characteristics.

The novelty of our method consists in the new algorithm for calculation of pore geometry.

We have applied our method for 23 structures from the Database of Zeolite Structures [8]. The widest 3-, 2- and 1-periodic channels in the structures were found. Volume and surface area of the channels were calculated and the topologies of the channels systems were identified.

The work was supported by the Russian government (Grant 14.В25.31.0005).

 

References

 

1. Yilmaz, B., Trukhan, N., Müller U. (2012). Chinese Journal of Catalysis, 33, 3–10.

2. Dailly, A., Poirier, E. (2011). Energy and Environmental Science, 4, 3527-3534.

3. Kulprathipanja, S. (2010). Zeolites in industrial separation and catalysis. Weinheim, Germany, Wiley-Vch.

4. Haldoupis, E., Nair S., Sholl, D.S. (2011). Phys. Chem. Chem. Phys., 13, 5053–5060.

5. Foster, M.D., Rivin, I., Treacy, M.M.J., Friedrichs, O.D. (2006). Microporous and Mesoporous Materials, 90, 32–38.

6. Blatov, V.A., Shevchenko, A.P., (2003). Acta Cryst., A59, 34-44.

7. Willems, T.F., Rycroft, C.H., Kazi, M., Meza, J.C., Haranczyk M. (2012). Microporous and Mesoporous Materials, 149, 134–141.

8. Database of Zeolite Structures. www.iza-structure.org/databases