The effect of water on the structural, electronic and photocatalytic properties of graphitic carbon nitride

文献情報

出版日 2013-12-16

DOI 10.1039/C3CP54333A

インパクトファクター 3.676

著者

Li-Min Liu, Shi-Jin Zhao

原文を見る

要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.