Design of sensitive materials for nitrogen oxides detection

Although the d-band center theory can well describe the interaction between gas molecules and transition metal surfaces, the detailed reaction process and specific adsorption conditions are unclear. Hence, in this work, we systematically studied the adsorption mechanism, adsorption conditions, and recovery time of NO and NO2 molecules on different transition metals (Cu, Ag, Au, Ni, Pd, Pt, Rh, Ru, Tc, Mo, Nb, and Zr) surfaces by first-principles. The results indicated that the charge transfers from the dz2, dxz, and dyz orbitals of substrate atoms to the HOMOs/LUMOs of NO and NO2. Moreover, we demonstrate that the interaction orbitals between the NO/NO2 and the metal atoms excellently correspond with the match of energy level and parity, and the maximum overlap of the orbital wave function. Interestingly, the excellent linear scaling between charge transfer and the d-band center, work function, and matrix element (V-ad(2)) of metals has been confirmed. Specifically, the different recovery times of these systems at different temperatures were explored. Our results can provide a feasible way for exploring gas-sensitive materials in the experiments.