Monte Carlo Simulation Studies for the Templated Synthesis of Ni Nanowires in Zeolites

Sensors & Transducers

María M. Martínez-Iñesta¹  Javier A. Huertas-Miranda¹ 

[1] Chemical Engineering Department, University of Puerto Rico, Mayagüez Campus P.O. Box 9046, Mayagüez, P.R. 00681;

关键词: Molecular simulations;    Monte Carlo;    Zeolites;    Cancrinite;    Nanowires;   

DOI  :  

来源: DOAJ

【 摘 要 】

Zeolites are promising materials to be used as templates in the synthesis of metal nanowires. Previous studies using molecular simulations report a strong relation between the location of Al atoms in zeolites and the positioning of the metal atoms inside the zeolite framework. This reflects the importance of the Si/Al ratio in the selection of zeolites for the templated synthesis process. In the present work, Metropolis Monte Carlo simulations were done to study the behavior of Ni at different loadings in zeolite cancrinite with Si/Al = 1 and Si/Al = ∞. It was found that at Si/Al = 1, the positioning of Ni atoms at the larger one-dimensional pores was favored energetically and that higher loadings of Ni (19 % w/w) promote the formation of one-dimensional Ni structures. These results suggest that is possible to use CAN and similar zeolites structures with low Si/Al ratios as effective templates for nanowire synthesis.

【 授权许可】

Unknown