Quasi-planar B₃₆ boron cluster: a new potential basis for ammonia detection

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.