This study investigates chemical modifications on Germanium Sulfide (GeS) quantum dots (QDs) for selective detection of thermal runaway gases (TRGs). We examine how doping with oxygen, phosphorus, silicon, and introducing sulfur vacancies at edge and surface regions affect the structural, electronic, and optical properties of GeS-QDs and their derivatives. Our findings reveal significant changes in bond parameters, formation energy, electronic band gap, and light absorption behavior. Oxygen doping enhances stability, while other dopants and sulfur vacancies increase reactivity towards TRGs (H2, CO, CH4, C2H4). All materials show favorable adsorption for these gases, with C2H4 displaying the strongest binding affinity. Adsorption minimally affects core electronic structure (HOMO) but shifts surface electronic states (LUMO). Sulfur vacancies reduce the energy gap, enhancing conductivity and facilitating TRGs detection. These results suggest that GeS-QDs can be effectively tuned for selective TRG detection by manipulating their chemical composition and surface characteristics.