Influence of NiO decoration on adsorption capabilities of black phosphorus monolayer toward nitrogen dioxide: periodic DFT calculations
Mahdi Ghadiri, Mohammad Ghashghaee, Mehdi Ghambarian
Abstract
This paper deals with the influence of NiO decoration of black phosphorene (BP) monolayer with respect to nitrogen dioxide (NO<sub>2</sub>) capture and monitoring. The most stable configuration in the adsorption adduct with the modified surface (NP) was slightly different with a shorter equilibrium distance. The modification was found to be highly favourable (−112.60 kcal/mol at HSE06/TZVP). The detection efficiency, defined here as the work function sensitivity, was enhanced by 60% after the NiO modification. While the decorated slab was a disposable sensor at room temperature, it could be an excellent reusable sensor at high temperatures (above 673 K). Moreover, the NP material displayed stronger adsorption (by a factor of 116) compared to the pristine surface, thus making the modified material an excellent candidate for NO<sub>2</sub> capture and catalysis. The observed behaviours were discussed in terms of the electronic properties, reactivity indicators, orbital distributions, charge density difference, and density of states.