Generally, experimentalists apply thermal effects (temperature) to determine the recovery time of a sensor, which can theoretically be determined through transition state theory by the following equation: 📷 Here v, Eads, K and T are the attempt frequency, adsorption energy, Boltzmann constant and temperature, respectively.
How the attempt frequency of any material used as a sensor can be calculated theoretically? As in the articles, they only mention the reported values 10^-10 or 10^-12. Is this value constant?
Well, you already said it yourself: transition state theory. You need quantum chemical calculation for the educt (adsorbed state), the transition state (i.e. with one imaginary frequency) and the product (desorbed state), all with a calculation of vibrational frequencies, e.g. by the aoforce tool in Turbomole. These can then be used for the statistical calculation of v and EA (which is the kinetic activation energy for the desorption, not the thermodynamic adsorption energy).
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