The effect of water on the structural, electronic and photocatalytic properties of graphitic carbon nitride
Literature Information
Li-Min Liu, Shi-Jin Zhao
g-C3N4, as a typical metal-free catalyst for water splitting, has attracted special attention. The structural and electronic properties of water adsorption on g-C3N4 play a key role in understanding the water splitting mechanism at the atomic level. The properties of a single g-C3N4 sheet and the water adsorption on a single g-C3N4 sheet were thoroughly explored based on density functional theory (DFT) calculations. The results show that water adsorption on one side of the single g-C3N4 sheet will lead the initial flat structure to change to a buckle one, while water molecule adsorption on both sides of g-C3N4 will not disturb the flat structure. The flat g-C3N4 is an indirect semiconductor, and interestingly the band structure of g-C3N4 changes from an indirect to a direct one during the flat structure transformation from flat to buckle because of the water adsorption. Water molecules prefer to adsorb around the intrinsic vacancy of the single g-C3N4 sheet at low coverage, and further adsorbed water molecules stay around the intrinsic vacancy. Water adsorption also affects the band edge position of g-C3N4 for water splitting. These results provide a deep insight into the structure and adsorption properties of g-C3N4 in the water environment, which will greatly help to design a new type of metal-free catalyst for water-splitting.
Recommended Journals
Related Literature
Ni–nitrilotriacetic acid-modified quantum dots as a site-specific labeling agent of histidine-tagged proteins in live cells
Junwon Kim, Hye-Young Park, Jaeseung Kim, Jiyoung Ryu, Do Yoon Kwon, Regis Grailhe, Rita Song
DOI: 10.1039/B719434J
Nucleophilicities and carbon basicities of DBU and DBN‡
M. Baidya, Herbert Mayr
DOI: 10.1039/B801811A
Synthesis of iron oxide nanoparticles in a microfluidic device: preliminary results in a coaxial flow millichannel
Ali Abou Hassan, Olivier Sandre, Valérie Cabuil, Patrick Tabeling
DOI: 10.1039/B719550H
Layer-by-layer assembly of single-charged ions with a rigid polyampholyte
Suobo Zhang, Zhaohui Su
DOI: 10.1039/B801784K
Central-ring functionalization and application of the rigid, aromatic, and H-shaped pentiptycene scaffold
Jye-Shane Yang, Jyu-Lun Yan
DOI: 10.1039/B713428M
Fluorescence microscopy coupled to electrochemistry: a powerful tool for the controlled electrochemical switch of fluorescent molecules
Fabien Miomandre, Rachel Meallet-Renault, Jean-Jacques Vachon, Robert Bernard Pansu, Pierre Audebert
DOI: 10.1039/B718899D
Controlled regio- and chemoselective addition of isothiocyanate to the dione moiety of a cage-opened fullerene-mixed peroxide derivative
Zheming Wang
DOI: 10.1039/B800722E
Pressure effects and Mössbauer spectroscopic studies on a 3D mixed-valence iron spin-crossover complex with NiAs topology
Yue-Ling Bai, Jun Tao, Rong-Bin Huang, Lan-Sun Zheng, Shao-Liang Zheng, Kazuyoshi Oshida, Yasuaki Einaga
DOI: 10.1039/B718456E
High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase
Marc W. van der Kamp, Adrian J. Mulholland
DOI: 10.1039/B800496J
You might also like
What is the market or research trend for N-(4-Methoxybenzyl)-2-pyridinamine (CAS: 52818-63-0)?
N-(4-Methoxybenzyl)-2-pyridinamine (CAS: 52818-63-0) is increasingly being used ...
What precautions should be taken when handling Ethyl 4-(2-chlorophenyl)-1,3-thiazole-2-carboxylate (CAS: 1050507-06-6)?
When handling Ethyl 4-(2-chlorophenyl)-1,3-thiazole-2-carboxylate, appropriate p...
What regulatory guidelines apply to diethyldiselane (CAS: 628-39-7)?
Diethyldiselane (CAS: 628-39-7) is classified under the Globally Harmonized Syst...
What is the market or research trend for oxocopper (CAS: 12053-18-8)?
The market for oxocopper (CAS: 12053-18-8) is primarily driven by its use in cat...
What is the market or research trend for 5-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-azaspiro[2.4]heptane-7-carboxylic acid?
The market for 5-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-azaspiro[2.4]heptane-7-c...
What is 2-(1-Pyrrolidinyl)-4-pyridinamine (CAS: 35981-63-6)?
2-(1-Pyrrolidinyl)-4-pyridinamine is a chemical compound with the CAS number 359...
What are the physical and chemical properties of 2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octane (CAS: 91556-75-1)?
2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octane (CAS: 91556-75-1) is a crystalline sol...
How is (S)-Alpha-allyl-proline hydrochloride (CAS: 129704-91-2) typically synthesized?
(S)-Alpha-allyl-proline hydrochloride is usually synthesized via a Wittig reacti...
What is 3-Methyl-1,2-oxazole-5-carboxylic acid (CAS: 4857-42-5)?
3-Methyl-1,2-oxazole-5-carboxylic acid (CAS: 4857-42-5) is an organic compound w...
How is Lys-SMCC-DM1 (CAS: 1281816-04-3) typically synthesized?
Lys-SMCC-DM1 is synthesized via a multi-step process involving the coupling of S...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![1-(1-Benzyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-benzo[d]imidazol-2(3H)-one structure 1-(1-Benzyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-benzo[d]imidazol-2(3H)-one structure](https://static.chemtradehub.com/structs/603/60373-71-9-7dfb.webp)



