Journal
APPLIED SURFACE SCIENCE
Volume 455, Issue -, Pages 1116-1122Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.apsusc.2018.06.034
Keywords
g-C3N4; Metal-doped; NO2; Sensitive; Density functional theory
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Funding
- National Natural Science Foundation of China (NSFC) [31300793]
- Longshan Academic Talent Research Supporting Program of SWUST [17LZX411]
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In this research, the potential application of metal-doped g-C3N4 as highly sensitive molecule sensors for NO2 detection was studied using density function theory (DFT) calculations. Various metal-doped (Ag-, Au-, Co-, Cr-, Cu-, Fe-, K-, Li-, Na-, Mn-, Pt-, Pd-, Ti-, V-) g-C3N4 sheets were considered. CO, CO2, NH3, N-2 and NO2 molecules were found to adsorb on metal-doped g-C3N4 via strong chemical bonds. Chemisorbed gas molecules and metaldoped g-C-3 N-4 formed charge transfer complexes with different charges transferring from metal-doped g-C3N4 to gas molecules. Pristine and metal-doped g-C3N4 sheets were demonstrated as potential capturers for certain gas molecules according to the adsorption energy, isosurface of electron density difference, and density of states analysis. Among the diverse metal-doped g-C3N4 sheets, Ag-, K-, Na-, and Li-doped g-C3N4 were found to be clearly sensitive to the NO2 molecule. The adsorption energies between NO2 and Ag-, K-, Na-, and Li-doped g-C3N4 were significantly greater than those of the other gas molecules (CO, CO2 , N-2, and NH3). The density of states indicates that the NO2 adsorption on Ag-, K-, Na-, and Li-doped g-C3N4 induced the shift of the total density of state in the positive energy direction. Charge transfer results also demonstrate that chemical interactions existed between NO 2 and Ag-, K-, Na-, and Li-doped g-C3N4 . All these results suggest the strong potential of Ag-, K-, Na-, and Li-doped g-C3N4 for application as highly sensitive molecule sensors.
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