First-Principles Study on Performance of g-C3N4 Self Codoped with C-N Pair as Photocatalyst in Water Splitting Process

作者：Dai, Houmei^*; Cai, Xiaolin; Li, Xin; Wang, Dongliang; Wei, Ran

来源：Catalysis Letters, 2023.

DOI：10.1007/s10562-023-04522-9

• First-principles
• Photocatalytic water splitting
• g-C3N4
• Codoping

This paper theoretically studies the photocatalytic performance of g-C(3)N(4 )self codoped with C-N pair using first-principles. Calculations show that the system with a N2-C1 pair been replaced is the most stable structure. The difference in PDOS after codoping results from the neutral 2p orbital energy difference between the substitution and original atoms, as well as the change in interaction among all atoms after codoping. The band gap can be reduced by 0.41 eV through self C-N codoping. The visible light absorption ability is obviously enhanced through codoping. Both the CBM and VBM of g-C3N4 after codoping are still enough to meet the redox potentials for splitting water. In general, the g-C3N4 self codoped with C and N should have good performance as photocatalyst in water splitting process.