Quantum Chemistry Calculations On Metal Ion-Helium Complexes And Adsportion Study Of Gas In Metal-Organic Frameworks

Complexes act as the linker between the molecule or atom and the condensed material. It helps to understand the nucleation phenomena, phase transitions, solvation and cluster specific reactions. The investigations of the interactions of atom-atom and ion-atom are the subjects of many experimental and theoretical researches. Metal-organic framework materials are analogues of zeolites, but with all of the chemical diversity. The researches of this new class of materials are trying to develop adsorbents and membranes that will revolutionize small-molecule sperations, as well as new kinds of catalysts with good permeability, high void volumes, and well defined tailorable cavities of uniform for gas separations and storage/release applications. It is very important to environmental and energy engineering. Computational chemistry, including molecular simulation and quantum chemistry, can not only overcome the limitations of traditional methods, but also provide theoretical guidance for the design of optimal adsorbents and the determinations of optimal industrial operations. The control over the structure and design of new material with specific characteristic can be completed by the studies of interaction between sorbent and adsorbent. It saves a lot of time for complicated experimental works.In this work, quantum chemistry calculations of the structure and the forming mechanism of metal ion-helium complexes are carried out, Research of energy storage and adsorption by use of metal-organic framework-5 have been done with quantum chemistry calculation and molecular simulations. The main contents and findings are summarized as follow.Firstly, Ab initio quantum chemistry calculations of Be⁺He_n (n=1-12), Mg⁺He_n (n=l-10) and Mg²⁺He_n (n=1-10) complexes are performed using GAUSSIAN03 software package. The most stable structures and the binding energy corrected by ZPE...