Gas Sensing Properties of the Adsorption of NO on WO3 Cubic Structures of Different Bond Lengths

Nitric oxide is a pollutant linked to the production of smog and acid rain in the environment. Due to the increase in production of nitric oxide, scientists have attempted to increase methods to detect the pollutant at low and high concentrations. Scientists have investigated gas sensors because of their low cost, sensitivity to gases at low concentrations, and fast response time. WO3 gas sensing properties make it an excellent candidate to observe the absorption of NO. In this study, WO3 and NO have been created in a molecular dynamics simulation via the program LAMMPS at temperatures between 10 K500 K to create an N-W bond. The results showed that the highest pairwise energy of N-W was induced at 14.5eV with a bond length of 1.69 Angstrom. This simulation investigates the change of pairwise energy based on the change of bond length and energy. Two NO structures are adsorbed on the cubic structure of WO3 on a silicon substrate. The N-W bonds were created at bond energies of 13.8 eV and 14.5 eV with bond lengths of 1.69, 1.67, and 1.65 Angstrom, respectively. The results show that the second NO structure produced the greatest pairwise energy for the N-W bond at 14.5 eV and 1.69 Angstrom. The results confirm that for bond energies of 14.5 eV and 13.8 eV the second NO structure produced the strongest bond energy at 1.69 Å. This doesn’t correspond to the results for the first NO structure. Due to the major differences in pairwise energy between the NO structures, the development of a Si substrate was pursued in order to determine its impact on the pairwise energy for future research.