Enhancing\nthe Sensing Behavior of High-Entropy Perovskite\nOxides via Regulating Their Adsorption Properties: A DFT Study

Metal-oxide semiconductor sensing materials with excellent\nsensing\nperformance are highly desired for the detection of toxic, volatile,\nand flammable gases. However, the lack of material structure–property\nrelationships and gas-sensing mechanisms has severely limited the\nrational design of gas-sensing materials. Herein, we try to understand\nhow the electronic structure, <i>d</i>-band center, and\natomic orbital bonding influence the gas adsorption energy, which\nexhibits a strong correlation with both the selectivity and sensitivity\nof gas-sensing materials. As a result, the lattice distortion induced\nby introducing heteroatoms prompts La atoms to actively participate\nin the gas adsorption process, which leads to the formation of multiatomic\norbital hybridization bonds, significantly increasing the adsorption\nenergy of ethanol and acetone molecules. This work illustrates that\ncreating greater lattice distortion is an effective strategy to modulate\nthe strength of gas adsorption, which is important for guiding the\ndesign and synthesis of metal-oxide semiconductor gas-sensing materials.