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

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