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P-doped g-C3N4 as the efficient photocatalyst for CO2 conversion into value-added materials, a joint experimental and theoretical study
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  • Elnaz Ranjbakhsh,
  • Mohammad Izadyar,
  • Ali Nakhaeipour,
  • Aziz Habibi-yangjeh
Elnaz Ranjbakhsh
Ferdowsi University of Mashhad
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Mohammad Izadyar
, Ferdowsi University of Mashhad
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Ali Nakhaeipour
Ferdowsi University of Mashhad
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Aziz Habibi-yangjeh
University of Mohaghegh Ardabili Faculty of Basic Sciences
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Abstract

The photocatalytic yield of the g-C3N4 for CO2 reduction was modified by phosphorus doping. The possible reaction pathways for CO2 reduction on the P-doped g-C3N4 (PCN) surface were investigated by DFT calculations for the first time. The experimental results showed that P doping improves the production of CH4 through the increase in the driving force of the electrons. The partial density of states of the PCN showed that the VBM and CBM are composed of px, py and s orbitals of the N atoms and pz states of carbon, nitrogen, and phosphorus, respectively and therefore, the P-doping increase carriers lifetime. Mechanism studies confirm that formic acid, formaldehyde, methanol and methane are the most probable products. The methane having positive adsorption energy can be easily desorbed from the PCN surface and the Gibbs activation energy of the final step is 1.98 eV. The formation of H2COOH is the rate-determining step.

Peer review status:ACCEPTED

29 Feb 2020Submitted to International Journal of Quantum Chemistry
02 Mar 2020Submission Checks Completed
02 Mar 2020Assigned to Editor
03 Mar 2020Reviewer(s) Assigned
30 Apr 2020Review(s) Completed, Editorial Evaluation Pending
30 Apr 2020Editorial Decision: Revise Major
21 May 20201st Revision Received
22 May 2020Submission Checks Completed
22 May 2020Assigned to Editor
02 Jun 2020Reviewer(s) Assigned
14 Jun 2020Review(s) Completed, Editorial Evaluation Pending
23 Jun 2020Editorial Decision: Accept