“…Theoretical investigations are crucial for understanding and predicting intermolecular interactions between a certain material and a gas or pollutant. For instance, the calculated energy gap can be used to calculate the conductivity and I – V curves before and after gas adsorption, which are important for sensitivity study. , Based on the calculated ground-state energy, the adsorption energy can be calculated, which, in addition to charge transfer, indicates the strength and type of the intermolecular interactions . Moreover, ab initio molecular dynamics can be used to simulate the potential energy and bond lengths at high temperature to test the thermal stability of the material at mhigh desorption temperature. , While TFs are crystal structures exhibiting translation invariance, their interaction with hydrocarbon molecules is stochastic in nature, which implies a breaking of the translation invariance.…”