Method for quantitatively analyzing efficiency of metalloporphyrin MOFs materials in separating CO2/CH4

Abstract

The invention discloses a method for quantitatively analyzing efficiency of metalloporphyrin MOFs materials in separating CO2/CH4. According to the method of the invention, the efficiency of the metalloporphyrin MOFs materials in separating CO2/CH4 is quantitatively analyzed based on density functional theory calculation of auantum chemistry and Monte Carlo molecular simulation. By determining interaction energy between probe molecules and different metalloporphyrin ligands and adsorption heat, interaction between CO2 and metalloporphyrin MOFs materials is quantitatively analyzed, and finally calculation of selectivity in adsorption of CO2/CH4 is used to characterize efficiency and features of different metalloporphyrin MOFs materials in separating CO2/CH4. The method comprises steps of: construction of a cluster model; structural optimization of a stable structure and calculation of partial charges; calculation of a CO2/CH4 separation coefficient; calculation of adsorption energy and adsorption heat; and analysis and characterization of efficiency in separating CO2/CH4. According to the method of the invention, efficiency of metalloporphyrin MOFs materials in separating CO2/CH4 can be quantitatively characterized without any actual experiment. The method of the invention can be further extended for analysis of efficiency of other porous molecular sieves of known crystal structures and MOFs materials in separating CO2/CH4.

Description

technical field [0001] The invention relates to metalloporphyrin MOFs material CO 2 / CH 4 The separation, specifically related to a quantitative analysis of metalloporphyrin MOFs material CO 2 / CH 4 method of separation efficiency Background technique [0002] CO produced by burning fossil dyes 2 It is the main component of greenhouse gases and the main factor affecting global warming. In addition, it is inevitable that CO will be mixed in the storage and transportation of natural gas. 2 , which will not only reduce the calorific value of natural gas but also corrode pipelines and cause potential safety hazards. Therefore, effective measures are taken to prevent CO 2 / CH 4 The separation of environmental protection is one of the keys to solving the contradiction between environment and economy. Currently separating and removing CO 2 The methods mainly include solvent absorption method, adsorption method, electrochemical method, physical absorption method, low tempera...

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Problems solved by technology

These methods have different principles, and most of them use chemical methods to achieve the removal effect, but they generally have problems such as expensive equipment, complicated operation, large energy consumption, and non-reusable use.

In addition, how to cost-effectively screen high-efficiency CO from a large number of materials 2 / CH 4 Separation materials are very important. At present, a large number of molecular sieves are synthesized by experimental means to detect CO 2 The method of separating effects not only makes the preparation of new materials blind, but also has complicated experimental equipment, strict operating environment requirements, and expensive experimental funds.

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