High-Throughput Screening of Gas Sensor Materials for Decomposition Products of Eco-Friendly Insulation Medium by Machine Learning
Xuhao Wan, Wei Yu, Anyang Wang, Xiting Wang, John Robertson, Zhaofu Zhang, Yuzheng Guo
Abstract
Nowadays, trifluoromethyl sulfonyl fluoride (CF 3 SO 2 F) has shown great potential to replace SF 6 as an eco-friendly insulation medium in the power industry. In this work, an effective and low-cost design strategy toward ideal gas sensors for the decomposed gas products of CF 3 SO 2 F was proposed. The strategy achieved high-throughput screening from a large candidate space based on first-principle calculation and machine learning (ML). The candidate space is made up of different transition metal-embedded graphic carbon nitrides (TM/g-C 3 N 4 ) owing to their high surface area and subtle electronic structure. Four main noteworthy decomposition gases of CF 3 SO 2 F, namely, CF 4, SO 2, SO 2 F 2, and HF, as well as their initial stable structure on TM/g-C 3 N 4 were determined. The best-performing ML model was established and implemented to predict the interaction strength between gas products and TM/g-C 3 N 4, thus determining the promising gas-sensing materials for target gases with the requirements of interaction strength, recovery time, sensitivity, and selectivity. Further analysis guarantees their stability and reveals the origin of excellent properties as a gas sensor. The high-throughput strategy opens a new avenue of rational and low-cost design principles of desirable gas-sensing materials in an interdisciplinary view.