Semiempirical model for adsorption of polyatomics

Area of Science:

• Physical Chemistry
• Surface Science
• Adsorption Science

Background:

• Multisite-occupancy adsorption is complex, requiring accurate theoretical frameworks.
• Existing models may not fully capture the nuances of multiple adsorbate interactions on surfaces.

Purpose of the Study:

• To introduce a novel formalism for describing multisite-occupancy adsorption.
• To develop a simple, semiempirical adsorption isotherm based on the occupation balance approximation.

Main Methods:

• Utilized the occupation balance approximation for adsorption isotherm characterization.
• Introduced a correction function (C) related to site occupancy probabilities.
• Approximated C using a combination of 1-D calculations and Guggenheim-DiMarzio approximation.

Main Results:

• A new semiempirical adsorption isotherm was proposed.
• The proposed isotherm demonstrated good agreement with Monte Carlo simulations.
• The correction function effectively models site-to-site interactions.

Conclusions:

• The occupation balance approximation provides a robust framework for multisite-occupancy adsorption.
• The developed semiempirical isotherm offers a practical tool for predicting adsorption phenomena.
• This work advances the understanding of complex adsorption systems.