“…6,7 Hence, various health agencies worldwide have xed the maximum limit of ammonia in workplaces at 25 ppm. 8 Though it is a challenging task to achieve gas sensing under extreme environmental conditions, molybdenum disulde (MoS 2 ), as a typical transition metal with its characteristic of higher charge carrier mobility, has offered us a great opportunity to surmount these challenges to some extent. 9,10 In line with the development of experimental strategies, density functional theory (DFT) has recently been used by many scientists employing theoretical calculations to predict and understand the mechanistic behaviour, sensitivity and conductivity of the gas sensing ability of many materials.…”