Abstract
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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
