Study on Adsorption and Separation of Gas in Metal-organic Framework Materials Based on Density Functional Theory

¹ Wuhan Second Ship Design and Research Institute, 430205 Wuhan, China
² Hubei Province Engineering Consulting Co., Ltd., 430071 Wuhan, China

^* Corresponding author: shunli878@163.com

Abstract

This article reviews the recent progress on predicting the adsorption properties of metal-organic framework by using classical density functional theory and focused on the application of the classical density functional theory to the high-throughput screening, which is accelerated by fast Fourier Transform. Comparing to the conventional molecular simulations, the advantage of the accelerated classical density functional theory is the calculation speed, especially for simple small molecule systems, which makes the high-throughput screening on MOF materials feasible. However, it appears that there is a lack of efficient method to deal with the complicated molecules. How to construct a reasonable free energy functional of complicated fluid is the main challenge to state of art classical density functional theory. In a word, the improvement of CDFT theory and the combination of CDFT and molecular simulation are the two main ways for CDFT to predict gas adsorption in MOF.