Step-By-Step Modeling and Demetallation Experimental Study on the Porous Structure in Zeolites.

The organization of microporous space in zeolites is discussed. A new step-by-step model is proposed that explains the principles of organizing the hierarchy of microporous space at the stage of assembling zeolites from elements of minimal size: a primary building unit, secondary building units, tertiary building units or building polyhedra, a sodalite cage, and a supercage. To illustrate the stepwise hierarchical porous structure of nanomaterials, the following zeolites with small and large micropores have been selected as the model objects: sodalite (SOD, the maximum diameter of a sphere that can enter the pores is 0.3 nm) and zeolites of type A (LTA, the maximum diameter of a sphere that can enter the pores is 0.41 nm), type X, Y (FAU, the maximum diameter of a sphere that can enter the pores is 0.75 nm), and type BETA (the maximum diameter of a sphere that can enter the pores is 0.67 nm). Two-dimensional and three-dimensional modeling in 3Ds Max software was used. We believe that such an approach will be useful for developing ways to create complex zeolite compositions for specific applications, such as catalysis, where the geometry of the pores determines the size of the molecules entering the voids and computer modeling can play an important predictive role. This work takes a look at specific aspects of using the heat desorption method to study mesoporous materials with a BETA zeolite as an example and presents the results of experimental research into the characteristics of the porous structure of hierarchically structured zeolite materials (specific surface area 180-380 m2/g, external surface area 120-200 m2/g, micropore volume 0.001-0.1 mL/g).

Fractal-Percolation Structure Architectonics in Sol-Gel Synthesis.

It was developed a new technique to assess micro- and mesopores with sizes below a few nanometers. The porous materials with hierarchical fractal-percolation structure were obtained with the sol-gel method. The tetraethoxysilane hydrolysis and polycondensation reactions were performed in the presence of salts as the sources of metal oxides. The porous materials were obtained under spinodal decomposition conditions during application of the polymer sol to the substrate surface and thermal treatment of the structures. The model is based on an enhanced Kepler net of the 4612 type with hexagonal cells filled with a quasi-two-dimensional projection of the Jullien fractal after the 2nd iteration. The materials obtained with the sol-gel method were studied using the atomic force microscopy, electron microscopy, thermal desorption, as well as an AutoCAD 2022 computer simulation of the percolation transition in a two-component system using the proposed multimodal model. Based on the results obtained, a new method was suggested to assess micro- and mesopores with sizes below a few nanometrs, which cannot be analyzed using the atomic force microscopy and electron microscopy.

SnO2-Based Porous Nanomaterials: Sol-Gel Formation and Gas-Sensing Application.

Porous nanocomposites using two (tin dioxide-silica dioxide) and three (tin dioxide-indium oxide-silica dioxide)-component systems for gas sensors were created with the sol-gel method. To understand some of the physical-chemical processes that occurred during the adsorption of gas molecules on the surface of the produced nanostructures, two models-the Langmuir model and the Brunauer-Emmett-Teller theory-were used to carry out calculations. The results of the phase analysis concerning the interaction between the components during the formation of the nanostructures were obtained through the use of X-ray diffraction, thermogravimetric analysis, the Brunauer-Emmett-Teller technique (to determine the surface areas), the method of partial pressure diagrams in a wide range of temperatures and pressures and the results of the measurement of the nanocomposites' sensitivity. The analysis allowed us to find the optimal temperature for annealing nanocomposites. The introduction of a semiconductor additive into a two-component system based on tin and silica dioxides significantly increased the sensitivity of the nanostructured layers to reductional reagent gases.