Computational Studies of g-C3N4@TMS composites in Solar Energy Conversion and Photo-catalyst Application

Year 2026, Volume: 10 Issue: 3, 11 - 23

Muhammad Hatim Garuba , Abdullateef Salaudeen , Ali Agaka Aremu , Ogacheko Abubakar Monday , Richard Adeleke

Abstract

Graphitic carbon nitride (g-C3N4) nanomaterial, is promising for environmental and economical photocatalytic applications due to its optical and electronic properties. By doping the g-C3N4 material with transition metal sulfides (TMSs), its photoelectric effects could be facilitated with electron-charge transfer channels for photogenerated carriers and active sites for redox reactions, thus enhancing photocatalytic activities. Computational study investigation of doped g-C3N4 with TMS such as (CdS, ZnS and PbS) are explored for the development of composites for solar energy conversion and photocatalyst activities such hydrogen evolution, CO2 reduction and organic pollutants degradation. The computational calculation results showed that the g-C3N4@TMS composite LUMO level are more negative than the redox potential of the reactive oxides, while only the HOMO of g-C3N4 and g-C3N4@CdS composites are more positive than the value of the reactive oxides. The UV-Visible absorption reveals the establishment of strong binding of study TMSs to g-C3N4, it can be observe that all the composite of g-C3N4 light absorption reaches the range of infrared (IR). Also, the energy conversion Ec predicted that the g-C3N4@PbS and g-C3N4@CdS composites show greater values of energy conversion in photo-catalyst application in comparison to the other composites. The adsorption energies of the study composites are stable and spontaneous. Moreover, the electrostatic potential map reveals the high electron density sites as well as low electron density sites distribution within the composites which is essential in photo-catalyst activities. Overall, the composites are excellent photocatalyst and they has a huge development space in photocatalysis in the future.

Keywords

: g-C3N4 , computational study , photo-catalyst , adsorption energy , TMSs , Electrostatic Potential Map

Ethical Statement

no ethical statement

Project Number

1636765

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