Theoretical Study of CO Adsorption Interactions with Cr-Doped Tungsten Oxide/Graphene Composites for Gas Sensor Application.

The present study explores the CO adsorption properties with graphene, tungsten oxide/graphene composite, and Cr-doped tungsten oxide/graphene composite using density functional theory (DFT) calculations. The results of the study reveal the Cr-doped tungsten oxide/graphene composites, g-CrW n -1 O 3 n ( n = 2 to 4), to have a lowered highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy gap, high surface reactivity, and a strong cluster-graphene binding energy, hence exhibiting a strong adsorption interaction with CO. The CO adsorption interaction shows physisorption properties by having a greater tendency for Mulliken and natural bond orbital (NBO) charge transfer supported by a strong physisorption interaction toward the g-CrW n -1 O 3 n ( n = 2 to 4) composite with HOMO-LUMO energy gaps of -0.638, -0.486, and -0.327 eV, respectively. The calculated photoelectron spectroscopy (PES) and infrared spectra combined with the visualized electrostatic potential and contour line confirm the population density of the physisorption interaction. The calculated results show that the g-CrW n -1 O 3 n composite achieves a greater sensing ability by possessing the highest sensitivity, adsorption, and desorption characteristics for n = 2 (g-CrWO 6 composite). In conclusion, Cr-doped tungsten oxide/graphene has high sensitivity toward CO gas.