Rational design of a novel two-dimensional porous metal-organic framework material for efficient benzene sensor

As a common volatile organic compound, benzene (C₆H₆) exists in home decoration pollution gas widely, which causes great harm to the environment and human health. Therefore, it is necessary to rationally design advanced materials with high selectivity to detect and capture C₆H₆. Herein, combined with the d-band center theory and cohesive energy, a new two-dimensional metal-organic framework material, Ni-doped hexaaminobenzene-based coordination polymer (Ni-HAB-CP) is designed, and its application potential as a C₆H₆ sensor are systematically investigated by using first principles calculation. The result shows that Ni-HAB-CP has a strong adsorption for C₆H₆ without any additional method. In addition, Ni-HAB-CP can maintain good conductivity before and after adsorption, and C₆H₆ can be easily desorbed from the surface of Ni-HAB-CP by charge control. Moreover, the I-V curve calculated by Atomistix Toolkit (ATK) reveals that Ni-HAB-CP has high sensitivity and selectivity to C₆H₆. Hence, Ni-HAB-CP is expected to be used as a potential material for a highly efficient and recyclable C₆H₆ sensor in the future. The calculation and analysis methods used in this paper could provide a certain theoretical basis and reference for the future research of gas sensors.