Two-dimensional CoOOH as a Highly Sensitive and Selective H₂S, HCN and HF Gas Sensor: A Computational Investigation

Using density functional theory, we have systematically investigate the room temperature gas-sensing performance of two-dimensional delafossite cobalt oxyhydroxide (CoOOH) sheets as H₂S, HCN and HF detection. Our findings show that CoOOH is sensitive to H₂S, HCN and HF gas by a physisorption interaction. The CoOOH sheets exhibit significant changes after the gas molecules adsorption, particularly its electrical conductivity. The suitable adsorption energy, which guarantees short recovery time, remarkable high sensitivity and selectivity, appreciable work function change and sharply enhanced electrical conductivity make CoOOH sheets as an effective nanosensor for toxic H₂S, HCN and HF gases detection.