Material Screening for Gas Sensing Using an Electronic Nose: Gas Sorption Thermodynamic and Kinetic Considerations

To detect multiple gases in a mixture, one must employ an electronic nose or sensor array, composed of several materials, as a single material cannot resolve all the gases in a mixture accurately. Given the many candidate materials, choosing the right combination of materials to be used in an array is a challenging task. In a sensor whose sensing mechanism depends on a change in mass upon gas adsorption, both the equilibrium and kinetic characteristics of the gas–material system dictate the performance of the array. The overarching goal of this work is twofold. First, we aim to highlight the impact of thermodynamic characteristics of gas–material combination on array performance and to develop a graphical approach to rapidly screen materials. Second, we aim to highlight the need to incorporate the gas sorption kinetic characteristics to provide an accurate picture of the performance of a sensor array. To address these goals, we have developed a computational test bench that incorporates a sensor model and a gas composition estimator. To provide a generic study, we have chosen, as candidate materials, hypothetical materials that exhibit equilibrium characteristics similar to those of metal–organic frameworks. Our computational studies led to key learnings, namely, (1) exploit the shape of the sensor response as a function of gas composition for material screening purposes for gravimetric arrays; (2) incorporate both equilibrium and kinetics for gas composition estimation in a dynamic system; and (3) engineer the array by accounting for the kinetics of the materials, the feed gas flow rate, and the size of the device.