| Abstrakt: |
This work studied the adsorption of nitrogen monoxide gas on Cu-modified B12N12 nanocage as a chemical sensor application. We performed quantum chemical calculations using density functional theory (DFT) at the B3LYP-D3/6-31G(d,p) level. Seven adsorption configurations of NO molecule on pristine B12N12 were tested to find the best interaction mode. The modification of B12N12 with copper resulted in five optimized structures: CuB11N12 and B12N11Cu (doped), Cu@b66 and Cu@b64 (decorated), and Cu@B12N12 (encapsulated). The quantum molecular dynamic analysis revealed that almost all isolated systems are stable. The results indicate that the NO gas weakly physisorbed on pure B12N12 nanocage, but the Cu-modifications improved adsorption performance. We also found that, over B12N12, the NO molecule prefers to adsorb on the O site rather than the N site. In addition, our findings showed that Cu@B12N12 has high electronic sensitivity (ΔEgap = 87.4%) and great conductometric potential (∆Φ = 48.9%) towards NO gas, when compared to the other modified systems. Regarding selective detection of NO gas among other gas molecules (CH4, N2O, SO2, CO2, H2, and NH3), the Cu@B12N12 system showed high selectivity for NO detection. Finally, the results for energy gap and work function demonstrated the capability of Cu@B12N12 as a conductometric and work function sensor material type for applications in the selective detection of NO gas. Schematic representation of the detection of toxic gases onto Cu@B12N12 surface. [ABSTRACT FROM AUTHOR] |
