Metal-doped graphitic carbon nitride (g-C 3 N 4) as selective NO 2 sensors: A first-principles study

Hong-ping Zhang, Aijun Du, Neha Gandhi, Yan Jiao, Yaping Zhang, Xiaoyan Lin, Xiong Lu, Youhong Tang

Research output: Contribution to journalArticlepeer-review

70 Citations (Scopus)

Abstract

In this research, the potential application of metal-doped g-C 3 N 4 as highly sensitive molecule sensors for NO 2 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-C 3 N 4 sheets were considered. CO, CO 2 , NH 3 , N 2 and NO 2 molecules were found to adsorb on metal-doped g-C 3 N 4 via strong chemical bonds. Chemisorbed gas molecules and metal-doped g-C 3 N 4 formed charge transfer complexes with different charges transferring from metal-doped g-C 3 N 4 to gas molecules. Pristine and metal-doped g-C 3 N 4 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-C 3 N 4 sheets, Ag-, K-, Na-, and Li-doped g-C 3 N 4 were found to be clearly sensitive to the NO 2 molecule. The adsorption energies between NO 2 and Ag-, K-, Na-, and Li-doped g-C 3 N 4 were significantly greater than those of the other gas molecules (CO, CO 2 , N 2 , and NH 3 ). The density of states indicates that the NO 2 adsorption on Ag-, K-, Na-, and Li-doped g-C 3 N 4 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-C 3 N 4 . All these results suggest the strong potential of Ag-, K-, Na-, and Li-doped g-C 3 N 4 for application as highly sensitive molecule sensors.

Original languageEnglish
Pages (from-to)1116-1122
Number of pages7
JournalApplied Surface Science
Volume455
DOIs
Publication statusPublished - 15 Oct 2018

Keywords

  • Density functional theory
  • g-C 3 N 4
  • Metal-doped
  • NO 2
  • Sensitive

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