Heptazine-based porous graphitic carbon nitride: a visible-light driven photocatalyst for water splitting
Graphitic carbon nitride (C 3 N 4 ) based semiconductors are found to be potential metal-free photocatalysts for water splitting. However, due to the wide band gap, C 3 N 4 has insufficient sunlight absorption which limits the energy conversion efficiency. Here, by means of density functional theory...
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| Published in | Journal of materials chemistry. A, Materials for energy and sustainability Vol. 7; no. 36; pp. 2799 - 285 |
|---|---|
| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Cambridge
Royal Society of Chemistry
2019
|
| Subjects | |
| Online Access | Get full text |
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| Abstract | Graphitic carbon nitride (C
3
N
4
) based semiconductors are found to be potential metal-free photocatalysts for water splitting. However, due to the wide band gap, C
3
N
4
has insufficient sunlight absorption which limits the energy conversion efficiency. Here, by means of density functional theory, we explore a heptazine-based porous graphitic carbon nitride, the C
6
N
7
monolayer as a visible-light driven photocatalyst for water splitting. The C
6
N
7
monolayer possesses a direct band gap of 1.90 eV and pronounced optical absorbance in the visible light region. More importantly, the band alignment of the C
6
N
7
monolayer with respect to the water redox levels is found to satisfy the thermodynamic criteria for water splitting. By evaluating the free energy change in the oxidation/reduction reactions of the C
6
N
7
monolayer, it is found that cocatalysts are required for water splitting. The C
6
N
7
monolayer also favours separation of photoexcited electron-hole pairs, due to its high electron mobility (∼10
4
cm
2
V
−1
s
−1
) but very low hole mobility, which renders the C
6
N
7
monolayer a promising candidate for water splitting under visible light.
Heptazine-based porous graphitic carbon nitride with a suitable band alignment with respect to the water redox levels for water splitting. |
|---|---|
| AbstractList | Graphitic carbon nitride (C
3
N
4
) based semiconductors are found to be potential metal-free photocatalysts for water splitting. However, due to the wide band gap, C
3
N
4
has insufficient sunlight absorption which limits the energy conversion efficiency. Here, by means of density functional theory, we explore a heptazine-based porous graphitic carbon nitride, the C
6
N
7
monolayer as a visible-light driven photocatalyst for water splitting. The C
6
N
7
monolayer possesses a direct band gap of 1.90 eV and pronounced optical absorbance in the visible light region. More importantly, the band alignment of the C
6
N
7
monolayer with respect to the water redox levels is found to satisfy the thermodynamic criteria for water splitting. By evaluating the free energy change in the oxidation/reduction reactions of the C
6
N
7
monolayer, it is found that cocatalysts are required for water splitting. The C
6
N
7
monolayer also favours separation of photoexcited electron–hole pairs, due to its high electron mobility (∼10
4
cm
2
V
−1
s
−1
) but very low hole mobility, which renders the C
6
N
7
monolayer a promising candidate for water splitting under visible light. Graphitic carbon nitride (C3N4) based semiconductors are found to be potential metal-free photocatalysts for water splitting. However, due to the wide band gap, C3N4 has insufficient sunlight absorption which limits the energy conversion efficiency. Here, by means of density functional theory, we explore a heptazine-based porous graphitic carbon nitride, the C6N7 monolayer as a visible-light driven photocatalyst for water splitting. The C6N7 monolayer possesses a direct band gap of 1.90 eV and pronounced optical absorbance in the visible light region. More importantly, the band alignment of the C6N7 monolayer with respect to the water redox levels is found to satisfy the thermodynamic criteria for water splitting. By evaluating the free energy change in the oxidation/reduction reactions of the C6N7 monolayer, it is found that cocatalysts are required for water splitting. The C6N7 monolayer also favours separation of photoexcited electron–hole pairs, due to its high electron mobility (∼104 cm2 V−1 s−1) but very low hole mobility, which renders the C6N7 monolayer a promising candidate for water splitting under visible light. Graphitic carbon nitride (C 3 N 4 ) based semiconductors are found to be potential metal-free photocatalysts for water splitting. However, due to the wide band gap, C 3 N 4 has insufficient sunlight absorption which limits the energy conversion efficiency. Here, by means of density functional theory, we explore a heptazine-based porous graphitic carbon nitride, the C 6 N 7 monolayer as a visible-light driven photocatalyst for water splitting. The C 6 N 7 monolayer possesses a direct band gap of 1.90 eV and pronounced optical absorbance in the visible light region. More importantly, the band alignment of the C 6 N 7 monolayer with respect to the water redox levels is found to satisfy the thermodynamic criteria for water splitting. By evaluating the free energy change in the oxidation/reduction reactions of the C 6 N 7 monolayer, it is found that cocatalysts are required for water splitting. The C 6 N 7 monolayer also favours separation of photoexcited electron-hole pairs, due to its high electron mobility (∼10 4 cm 2 V −1 s −1 ) but very low hole mobility, which renders the C 6 N 7 monolayer a promising candidate for water splitting under visible light. Heptazine-based porous graphitic carbon nitride with a suitable band alignment with respect to the water redox levels for water splitting. |
| Author | Liu, Bin Xu, Bo Zhong, Wenying Li, Shenchang Liu, Zhiguo Du, Jinli |
| AuthorAffiliation | School of Science and Key Laboratory of Biomedical Functional Materials China Pharmaceutical University National Laboratory of Solid State Microstructures Collaborative Innovation Center of Advanced Microstructures Department of Materials Science and Engineering College of Engineering and Applied Sciences Nanjing University |
| AuthorAffiliation_xml | – name: Nanjing University – name: School of Science and Key Laboratory of Biomedical Functional Materials – name: National Laboratory of Solid State Microstructures – name: China Pharmaceutical University – name: College of Engineering and Applied Sciences – name: Department of Materials Science and Engineering – name: Collaborative Innovation Center of Advanced Microstructures |
| Author_xml | – sequence: 1 givenname: Bin surname: Liu fullname: Liu, Bin – sequence: 2 givenname: Bo surname: Xu fullname: Xu, Bo – sequence: 3 givenname: Shenchang surname: Li fullname: Li, Shenchang – sequence: 4 givenname: Jinli surname: Du fullname: Du, Jinli – sequence: 5 givenname: Zhiguo surname: Liu fullname: Liu, Zhiguo – sequence: 6 givenname: Wenying surname: Zhong fullname: Zhong, Wenying |
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| Snippet | Graphitic carbon nitride (C
3
N
4
) based semiconductors are found to be potential metal-free photocatalysts for water splitting. However, due to the wide band... Graphitic carbon nitride (C3N4) based semiconductors are found to be potential metal-free photocatalysts for water splitting. However, due to the wide band... |
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| SubjectTerms | Carbon Carbon nitride Chemical reduction Density functional theory Electron mobility Electronics industry Energy conversion Energy conversion efficiency Energy gap Free energy Hole mobility Mobility Monolayers Oxidation Photocatalysts Redox reactions Splitting Water splitting |
| Title | Heptazine-based porous graphitic carbon nitride: a visible-light driven photocatalyst for water splitting |
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