In order to make a fast and accurate response to gas leakage event, e.g. gas leakage in hydrogen storage station, it is very important to identify and locate the leakage source accurately and quickly. Due to the flexibility and the adaptability of robots to harsh environments, leakage source tracing based on mobile robots has attracted more and more attention. However, the existing ground robots are limited by the ground environment and thus it is difficult to trace and locate the leakage in the complex environment with ground robots. Although unmanned aerial vehicle (UAV) can overcome the limitation of ground obstacles, there are still some problems in the accuracy and reliability of gas sampling due to the interference of flow field caused by UAV rotors to the surrounding gases. Based on computational fluid dynamic simulation, a simulation model of UAV with four rotors was established. Combined with test experiments, the influence of flow field around UAV on gas sampling under different UAV speeds, rotors assembly structures, leakage, and sampling conditions was analyzed and investigated. The optimized UAV assembly structure and gas sensor installation position were determined and verified by the simulations and experiments. The results showed that the sensor was less affected by the rotor airflow when the UAV rotor was reversely assembled and the gases were sampled above the UAV. This research can provide a guidance for gas sampling for emission source tracing with UAV for process safety management of energy gas storage.