Journal
JOURNAL OF ALLOYS AND COMPOUNDS
Volume 871, Issue -, Pages -Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2021.159464
Keywords
Photocatalysis; Graphitic carbon nitride; Carbon doping; DFT calculations; CO2 reduction
Categories
Funding
- Ministry of Higher Education (MOHE) Malaysia through Fundamental Research Grant Scheme (FRGSMRSA) [4F988, FRGS-MRSA/1/2018/TK02/UTM/01/1]
- NanoMITe Long Term Research Grant Scheme (LRGS) [4L839]
- EU7H2020 research and innovation programme [654360]
- MOHE
- Universiti Teknologi Malaysia
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The study looks into the effects of C/doping on the optical and electronic structure of g-C3N4, revealing that substitution of C atom with N site can enhance photocatalytic activity and increase methanol yield. The introduction of carbon dopant leads to a tunable energy band gap that enhances light harvesting and performance in photocatalytic carbon dioxide reduction to methanol.
The defects in g-C3N4 by material substitution have been proven to enhance photocatalytic reaction. Even so, accurate position substitution of carbon doping for defects in g-C3N4 structure remains a significant challenge. Herein, we investigate the effects of C/doping on the optical and electronic structure of g-C3N4 by combining experiments and density functional theory (DFT). The results reveal that substitution of C atom with N site by 12.7% defect concentration confer efficient separation of electron-hole pairs and photo-catalytic activity in comparison with the pristine g-C3N4. The defect constructed at C-N1 site position exhibits expanded light absorption edge of g-C3N4, and indicates a small bandgap while maintaining a negative value of CB potential for CO2 reduction to methanol. During performance testing, the highest methanol yield of 651.7 mu mol gcat(-1) h(-1) and AQY = 0.019 with ca. 40% improvement are reported over 0.2C/g-C3N4 compared to pristine g-C3N4. First principle calculations attest the defect position of g-C3N4 structure, introduced by carbon dopant, is beneficial as a tuneable energy band gap that increases light harvesting. This work highlights defect engineering of g-C3N4 structure by carbon doping is a promising way to enhance the performance of photocatalytic carbon dioxide reduction to methanol. (C) 2021 Elsevier B.V. All rights reserved.
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