Enhancing the Sensing Behavior of High-Entropy Perovskite Oxides via Regulating Their Adsorption Properties: A DFT Study

Metal-oxide semiconductor sensing materials with excellent sensing performance are highly desired for the detection of toxic, volatile, and flammable gases. However, the lack of material structure–property relationships and gas-sensing mechanisms has severely limited the rational design of gas-sensing materials. Herein, we try to understand how the electronic structure, d-band center, and atomic orbital bonding influence the gas adsorption energy, which exhibits a strong correlation with both the selectivity and sensitivity of gas-sensing materials. As a result, the lattice distortion induced by introducing heteroatoms prompts La atoms to actively participate in the gas adsorption process, which leads to the formation of multiatomic orbital hybridization bonds, significantly increasing the adsorption energy of ethanol and acetone molecules. This work illustrates that creating greater lattice distortion is an effective strategy to modulate the strength of gas adsorption, which is important for guiding the design and synthesis of metal-oxide semiconductor gas-sensing materials.