DFT Models

Theories are developed by scientists in an attempt to explain a class of observed behavior. In the experimental physical sciences, theories are often expressed in terms of a model that can be visualized and described mathematically. Early models of physisorption were quite simple, both conceptually and mathematically. For very practical reasons, hand computations were required. Today we can explore complex models that describe adsorption systems on the atomic scale of size and sub-picosecond time frame. This is not because scientists are smarter, but because of available tools. The DFT models are created by classical approaches to adsorption as well as models based on modern statistical thermodynamics.