Chapters authored
Classical Density Functional Theory for Fluids Adsorption in MOFs
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.
Part of the book: Metal-Organic Frameworks
Classical Density Functional Theory Insights for Supercapacitors
The most urgent issue for supercapacitor is to improve their energy density so that they can better compete with batteries. To design materials and interfaces for supercapacitor with higher energy density requires a deeper understanding of the factors and contributions affecting the total capacitance. In our recent works, the classical density functional theory (CDFT) was developed and applied to study the electrode/electrolyte interface behaviors, to understand capacitive energy storage. For porous electrode materials, we studied the pore size effect, curvature effect, and the surface modification of porous materials on the capacitance. Thought CDFT, we have found that the curvature effects on convex and concave EDLs are drastically different and that materials with extensive convex surfaces will lead to maximized capacitance; CDFT also predicts oscillatory variation of capacitance with pore size, but the oscillatory behavior is magnified as the curvature increases; an increase in the ionophobicity of the nanopores leads to a higher capacity for energy storage, and a pore-like impurity can enter the pore, makes the pore ionophobic and storage more energy. We also find the mixture effect, which makes more counterions pack on and more co-ions leave from the electrode surface, leads to an increase of the counterion density within the EDL and thus a larger capacitance.
Part of the book: Supercapacitors