(226g) Monte Carlo Simulations for the Adsorption of Precursors Inside Zeoltie Pores during the Synthesis of Metal Nanowires
- Conference: AIChE Spring Meeting and Global Congress on Process Safety
- Year: 2008
- Proceeding: 2008 Spring Meeting & 4th Global Congress on Process Safety
- Group: Computational Molecular Science and Engineering Forum -- Jointly Co-sponsored with ACS
- Time: Thursday, April 10, 2008 - 11:00am-11:25am
Unidimensional mesoporous materials have been used successfully as templates for the synthesis of metal nanowires. Promising template materials to perform such synthesis are the unidimensional pore zeolites, because their pore diameters are smaller than those of mesoporus materials (in the order of 1 nm); therefore it is expected that thicker metal nanowires are produced with different and more interesting electrical properties than those obtained from mesoporous materials. In the above mentioned process, it is important to consider the Al/Si ratio of the zeolites as well as the relative position of the Al atoms inside the zeolite structure. Electrostatic charges inside the pores are driving forces that promote diffusion and adsorption of precursor molecules during the synthesis process. This is particular important in the case of zeolites, in which small pore diameters make diffusion of precursor molecules more difficult. In the present work we used Monte Carlo simulations to study the effect of the different Al/Si ratios on the adsorption of nickel precursors inside the zeolite pores. Simulations were performed for CAN and MOR zeolites at 298 K using both nickel ions and nickel precursors. The results obtained established the importance of the proper selection of zeolite framework and precursor type for having a uniform adsorption of metal ion inside the pores.