“…The average proximity of their perturbation energies highlights their strong intermolecular interactions and confirms their stability . Li et al have shown that the modification of Fe, Co, and Ni can enhance the interaction between H 2 S gas and SbP monolayer and adjust the adsorption performance . According to previous studies, Co, Rh, and Ir are selected to adjust the HfS 2 monolayer to enhance its adsorption performance for thermal runaway gases. …”