Renormalized ionic polarizability functional applied to evaluate the molecule-oxide interactions for gas-sensing applications

TL;DR

This paper introduces a theoretical approach using ionization energy theory and renormalized ionic polarizability to predict and understand gas-oxide interactions, enhancing the design of sensitive gas sensors for various applications.

Contribution

It develops a rigorous theoretical framework based on IET and polarizability functional to explain and predict gas-surface interaction strengths for oxide sensors.

Findings

Polarizability predicts gas-surface interaction strength.

The method aids in selecting optimal oxides for specific gases.

Enhanced understanding of gas sensing mechanisms.

Abstract

Metal-oxide sensors are widely used due to their sensitivities to different types of gaseous, and these sensors are suitable for long-term applications, even in the presence of corrosive environments. However, the microscopic mechanisms with quantum effects, which are required to understand the gas-oxide interactions are not well developed despite the oxide sensors potential applications in numerous fields, namely, medicine (breath-sensors), engineering (gas-sensors) and food processing (odor-sensors). Here, we develop a rigorous theoretical strategy based on the ionization energy theory (IET) to unambiguously explain why and how a certain gas molecule intrinsically prefers a particular oxide surface. We make use of the renormalized ionic displacement polarizability functional derived from the IET to show that the gas/surface interaction strength (sensing sensitivity) between an oxide surface and an isolated gas molecule can be predicted from the polarizability of these two systems. Such predictions are extremely important for the development of health monitoring bio-sensors, as well as to select the most suitable oxide to detect a particular gas with optimum sensitivity.