Theoretical study of metal-free catalytic for catalyzing CO-oxidation with a synergistic effect on P and N co-doped graphene

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

1 Scopus Citations
View graph of relations


  • Sarinya Hadsadee
  • Siriporn Jungsuttiwong
  • Rui-Qin Zhang
  • Thanyada Rungrotmongkol

Related Research Unit(s)


Original languageEnglish
Article number10439
Journal / PublicationScientific Reports
Online published21 Jun 2022
Publication statusPublished - 2022



P and N co-doped graphene (PNxCy-G with x = 1, 2, 3 and y = 0, 1, 2) is designed to enhance graphene reactivity with a synergistic effect of the P and N atoms for the CO oxidation reaction, focusing on the influence of the N dopant concentration on graphene. The calculated results indicate that increasing two or three coordinated N to P can facilitate charge transfer from the surface onto O2 molecules. However, the adsorbed O2 molecule breaks apart on PN3-G surface, affecting CO oxidation performance. Furthermore, PN2C1-G exhibits excellent catalytic activity towards the oxidation of CO via the ER mechanism, which catalyzes CO oxidation with the rate-determining step of only 0.26 eV for the first and 0.25 eV for the second oxidation at 0 K. Additionally, the catalytic oxidation of PN2C1-G via Eley–Rideal mechanism prefers to occur at room temperature (298.15 K), with a rate-determining step of 0.77 eV. The reaction rates at 298.15 K is calculated to be 5.36 × 1016 mol s–1. The rate constants are obtained according to harmonic transition state theory, which could be supportive for catalytic oxidation of CO on the experiment.

Research Area(s)

Download Statistics

No data available