Abstract

Coverage dependent thermodynamics (enthalpic and entropic dependencies) for surface species is being implemented.

Motivation

To enable physically more accurate calculations of thermodynamic properties of surface species. Consequently more realistic binding energy will be calculated.

Description

A sub-class of SurfPhase will be created called CovDep_SurfPhase which will be called when coverage dependency on heat of formation flag is turned on. CovDep_SurfPhase will allow coverage dependency as a first-order or higher-order function.