Gas‐Sensing Properties of NO on Ce‐Doped Zinc Oxide: A DFT Study

Abstract One of the most prevalent pollutants that pollute the environment is nitrogen oxide (NO x ). NO and NO 2 gases, which are hazardous to both human health and the environment, are included in NO x . The rare earth element Ce doped metal oxide semiconductor (MOS) ZnO is employed to reveal their NO gas sensing properties. Based on density functional theory (DFT) calculations, the optimized surface of ZnO (0001), Ce‐doped ZnO (0001), adsorbate structure of NO, and adsorbate NO on the modified ZnO (0001) surface are obtained. The gas sensing properties are examined through adsorption energy, Bader charge analysis, charge density difference (CDD), charge transfer, band structure, total density of state (DOS), and partial density of states (PDOS). For the Ce‐doped ZnO (0001) surface the NO adsorption energy is more negative than the bare ZnO. From the observation of Bader charge analysis, the charge transfer value increases from the substrate to adsorbate after doping with Ce, which indicates that the Ce‐doped ZnO (0001) surface is more favorable for NO gas sensing. Favorable electronic properties and suitable adsorption energy of Ce‐doped ZnO can be a potential gas sensor for NO molecule. The obtained DFT results are also compared with the existing experimental results.