Modeling Carbon Nitride Materials

Tanaka, Naomasa

Student Work

Modeling Carbon Nitride Materials

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In this project, density functional theory (DFT) was used to model planar and corrugated structures of graphitic carbon nitride (g-C3N4) doped with different non-metal elements (B,O,S,P) to assess their potential as a photocatalyst. Cobalt adsorption onto corrugated boron doped g-C3N4 was also modeled. Properties such as the density of states and band gap were considered for all structures which we modeled. The strength of CO2 adsorption onto the cobalt loaded boron doped g-C3N4 was also calculated. Results from the density of states and band gap showed that doping planar g-C3N4 with sulfur and boron narrows the band gap and allows for a wider range of light absorption. It was also found that doping, as well as cobalt loading, introduces defect states into the band gap of g-C3N4 which could be beneficial for photocatalysis as reaction sites. CO2 adsorption onto the corrugated cobalt loaded boron doped g-C3N4 was found to be weaker than that of g-C3N4 and cobalt loaded g-C3N4, indicating some synergy between cobalt and boron. Further work is needed to fully assess the potential of these materials as photocatalysts.

This report represents the work of one or more WPI undergraduate students submitted to the faculty as evidence of completion of a degree requirement. WPI routinely publishes these reports on its website without editorial or peer review.

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