TM-Doped B 12 N 12 Nanocage (TM = Fe, Co, and Ni) As a Sensitive and Selective CO Gas Sensor: A Theoretical Study

High Resolution Image Download MS PowerPoint Slide The development of efficient sensors for hazardous gases remains a critical challenge, driving intense interest within the scientific community. In this theoretical investigation, the interactions between carbon monoxide (CO) and pristine B 12 N 12, as well as transition-metal-doped nanocages (FeB 11 N 12, CoB 11 N 12, and NiB 11 N 12 ), were examined using DFT at the B97 D /6-31G(d,p) level. The results reveal that CO is weakly physisorbed on the pristine B 12 N 12 nanocage, indicating limited sensing capability. In contrast, metal doping markedly enhances adsorption strength and sensing performance, with the NiB 11 N 12 system standing out for its moderate adsorption energy ( E ads = −0.76 eV) and high electronic sensitivity (80.9%). Beyond adsorption strength, selectivity coefficient analysis combined with molecular dynamics simulations demonstrates that NiB 11 N 12 can effectively discriminate CO from common interfering gases, including CO 2, N 2 O, CH 4, and H 2 . Additionally, compared with other systems in the literature, NiB 11 N 12 exhibits better sensitivity and selectivity, even under dry conditions or in very low humidity. Overall, this study advances the field by establishing NiB 11 N 12 as a promising material for the selective detection of CO, thereby offering valuable insights for experimental fabrication and real-world applications.