Rational Synthesis Of AIPO₄-5 Through The Analysis Of The Computational Results

Recently, the rapid development of inorganic microporous materials in the areas such as catalysis, host/guest assembly, etc. emphasizes the strategic status of synthesis and preparation chemistry of microprous materials. Since Flanigen and co-workers reported the preparation of AlPOs molecular sieves in 1982, there has been much interest focused on preparation of microporous materials powder, single crystals, membrane and synthesis of novel open-framework materials. These materials have not only potential applications in catalysis, ion-exchange, absorption, molecular recognization, ionic conductor, magnetic field, but also have great significance in crystallography and the study of biomineralization. This work focus on synthesizing microporous materials with new structure and compositions and exploring new catalyst with potential applications. Molecular sieves and microporous materials have been extensively studied because of their widespread applications in many fields. With the development of science and technology, the demand of the materials'functions has increased. However, the traditional way of research i.e. "synthesis-characterization-properties"cannot meet the demand of materials. The molecular engineering that uses function as a direction has been becoming more and more important and there has been the increasing interest in developing effective approaches towards rational design and rational synthesis of microporous and related materials with specified structures and properties. Our research in the past decades has demonstrated that the organic templates play a very important role in the synthesis of aluminophosphate materials. Therefore, it is vital to study the templating ability of organic templates in the formation of these compounds. A variety of computer simulation methods have been developed in the research of inorganic microporous and related materials. The tamplating ability of organic...