First-principles calculations of molecular adsorption on the surface of two-dimensional BCOH

A two-dimensional structure by the dehydration reaction of 1,3,5-benzenetriboronic acid (shorted as BCOH) is investigated. BCOH is dynamically and thermally stable. It is an indirect semiconductor possessing a band gap of 3.83 eV. The adsorption behavior of CO, CO2, H-2, H2O, NH3, NO and NO2 on BCOH are mainly investigated. The results show that most of the gas molecules prefer to adsorb at the interval sites (I1 or I3). The adsorption energies of NO and NO2 are lower than the other molecules, revealing that NO and NO2 have better adsorption affinity on BCOH. Except NO and NO2, the band gaps are slightly changed with the molecular adsorption. When NO or NO2 is adsorbed on BCOH, the band gap becomes zero, revealing that a semiconductor-to-metal transition occurs and the conductivity is improved a lot. Thus, BCOH may provide promising potentials for the detection of nitrogen oxides (NO or NO2).

Automated summary

A two-dimensional structure of 1,3,5-benzenetriboronic acid (BCOH) obtained through dehydration reaction is investigated. BCOH is dynamically and thermally stable, and acts as an indirect semiconductor with good adsorption properties. Nitrogen oxides (NO or NO2) show better adsorption affinity on BCOH, improving its conductivity and indicating potential for nitrogen oxide detection.