Surface oxygen species play a key role in determining the chemi-resistive gas sensing performance of SnO2. 2 . Through surface modification, the type of oxygen species at different working temperatures can be modulated, leading to changes in carrier concentration and surface activity. Single atom structures (SAS) hold enormous potential in the gas sensing domain; however, the impact of different SAS on surface oxygen species on SnO2 2 remains unclear, resulting in inconsistent improvements in sensing properties. This study conducted a theoretical investigation of different 4d noble metal SAS (...