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In this study, the adsorption and sensing properties of pristine bilayer graphene and Pd-, Ni-, Cu-, and Zn-doped bilayer graphene for HCN, NO, and NH3 were investigated by density functional theory (DFT) calculations. The adsorption energies of HCN, NO, and NH3 on pristine bilayer graphene were – 0.241, – 0.045, and – 2.99 eV, respectively, whereas the adsorption energies of the transition metal-doped bilayer graphene, which possessed stronger adsorption energies and chemical adsorption capacities, were all greater than 0.5 eV. Among the studied systems, HCN/Ni-BG, HCN/Zn-BG, NO/Pd-BG, and NO/Ni-BG exhibited high electro-sensitivity, high charge transfer, and strong orbital hybridisation. The HCN/Zn-BG and NO/Pd-BG adsorption systems exhibited fast responses and recovery times at certain temperatures. Furthermore, the adsorption energy could be modulated by applying an electric field to improve the gas-sensitive performance.
Zhu et al. (Mon,) studied this question.