Detection of NH3 at a trace level is nowadays of great importance. Here, we investigate the reactivity and sensitivity of a B36 borophene toward NH3 gas employing DFT calculations. The energetic results point out that the adsorption process strongly depends on the orientation of NH3 relative to the B36 sheet. An NH3 molecule preferentially interacts via its N-head with a B atom of the B36 with a change of enthalpy of - 90.5 kJ/mol at room temperature and 1 atm. Mulliken charges analysis results reveal that approximately 0.35 |e| transfers from NH3 to the B36, leaving partially positive NH3. We found that the B36 electronic properties are meaningfully sensitive to the NH3 gas, and it may be a sign of further usage of B36 as a potential NH3 gas sensor. The density of state analysis shows that the B36 gap is expressively decreased from 1.55 to 1.35 eV, increasing its electrical conductance.

• Klíčová slova
• Ammonia, B36 cluster, DFT calculations, Detection,
• Publikační typ
• časopisecké články MeSH