Theoretical Study On The Metal Organic Frameworks(MOFs) Electrode Materials

In recent years,the ecological environment in China has been deteriorating day by day.The future to reduce fossil energy demand and consumption,promote energy-saving emission reduction,the state in 13 th Five-Year will accelerate the development of new energy and renewable energy to improve the energy consumption structure pace.However,there are problems of instability and indirectness in the new and renewable energy sources,which have a great impact on the power grid.The rational allocation of energy storage will help balance the generation and electricity consumption and ensure the stable operation of power grid.Therefore,developing energy storage technology is an important guarantee for the popularization and application of new energy and renewable energy.As an important power storage technology,ultracapacitor has been widely concerned by scientists and industry in terms of its high power density,fast charge and discharge rate and long cycle life.The performance of supercapacitor electrode is one of the most important indexes to improve the comprehensive characteristics of super capacitor.Metal organic frameworks(MOFs)have attracted much attention due to their high specific surface area,good chemical stability,controllable and porous structure.Therefore,this paper selects the metal organic framework electrode material as the research object,using the density functional theory,based on the theoretical calculation and analysis of different MOFs materials,and the electrochemical properties were tested,so as to enhance the performance of the super capacitor,rich storage technology,provide the theoretical basis and reference.Based on a large number of reading and references,this paper reviews the research progress of electrode materials for supercapacitors,and focuses on the characteristics of metal organic frameworks as electrode materials.Then,the crystal models of different MOFs materials were constructed,and using the density functional theory,using ab initio method to calculate the band structure and the density of electronic states of MOFs materials,detailed study of Ce/Ni doped MOFs material band structure and electronic density of states.The results show that Ce/Ni doped MOFs has a complete,uniform and stable microstructure,providing a good channel for ions,and improving the electrochemical energy storage ability of materials.Finally,in order to verify the accuracy of the above theoretical calculation results,MOFs materials were prepared by hydrothermal reaction.The SEM and XRD characterization of the prepared materials were tested and analyzed,and the effects of different reaction conditions on the electrochemical properties of MOFs materials were explored.The analysis and test results further prove the correctness of the calculation results of the above models,and confirm the best preparation conditions of the materials,so as to provide a feasible reference for guiding industrial applications.