Classical Density Functional Theory for Fluids Adsorption in MOFs
( Metal-Organic Frameworks )
Publication series ： Metal-Organic Frameworks
Author： Yu Liu and Honglai Liu
Publisher： IntechOpen
Publication year： 2016
E-ISBN: INT6190764632
P-ISBN(Paperback): 9789535126621
P-ISBN(Hardback): 9789535126638
Subject： TG14 metallic material
Keyword： 金属材料
Language： ENG
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Classical Density Functional Theory for Fluids Adsorption in MOFs
Description
The designing of metal organic frameworks (MOFs) requires an efficient method to predict its adsorption properties. The conventional method to do this is molecular simulation, which is time consuming. In contrast, classical density functional theory (CDFT) is a much more efficient tool. Recently, CDFT has been successfully applied to MOF adsorptions. In this chapter, we will introduce the development and the different versions of CDFT and show how to apply CDFT to predict fluid adsorption in MOFs. We have reviewed the recent applications of CDFT in MOF adsorption and mainly focused on material screening. According to the recent developments, it seems CDFT is an efficient and robust tool for material screening; how to deal with more complicated fluids is the challenge of current CDFT.