CO adsorption properties on Pd_n (n = 1-4) clusters-doped boron carbon nitride structures: a DFT study

The monitoring and detection of toxic gases are essential for mitigating public health risks. Therefore, Pd_n (n = 1-4) clusters-doped boron carbon nitride (BCN) structures were investigated using auxiliary density functional theory (ADFT) calculations as potential CO gas sensors. First, the stability of Pd_n (n = 1-4) clusters deposited on defective BCN was evaluated. Then, CO adsorption properties on Pd_n (n = 1-4) clusters-doped BCN structures were calculated. The results show that the interaction energies of the Pd_n (n = 1-4) clusters on the defective BCN structure were greater than -5 eV, indicating good stability of the Pd_n (n = 1-4) clusters on the defective BCN structure. Moreover, the Pd_n (n = 1-4) clusters-doped BCN structures exhibited good reactivity for CO detection. Therefore, the investigated Pd_n (n = 1-4) clusters-doped BCN structures could be promising CO sensors.

All electronic structure calculations were carried out using the ADFT implemented in the deMon2k program. For exchange and correlation functional, the revised Perdew-Burke-Ernzerhof exchange-correlation functional was employed. The 18-electron QECP|SD basis set was used for the Pd atoms, while a DZVP-GGA basis set was used for all other atoms (C, N, B, O, and H). All computations utilized the GEN-A2* auxiliary function set. Geometry optimizations were performed using the quasi-Newton method in delocalized internal coordinates.