{"title":"通过过渡金属掺杂剂提高 BNyne/石墨烯异质结构的量子电容，实现高性能超级电容器","authors":"","doi":"10.1016/j.jorganchem.2024.123404","DOIUrl":null,"url":null,"abstract":"<div><div>Using Density functional theory (DFT), we investigated the charge storage capacity, quantum capacitance (C<sub>Q</sub>), geometry and electronic structures of BNyne/graphene heterostructures (BNyneGHs), as well as the impact of transition-metal dopants on their C<sub>Q</sub>. Our results showed that doping was more effective than vacancy defects in improving the C<sub>Q</sub> of BNyneGHs. Ti-doped BNyneGHs exhibited the highest C<sub>Q</sub> value of 360.08 μF/cm<sup>2</sup>, making them ideal positive electrode materials for supercapacitors (SCs). The presence of doping agents was found to enhance the density of states (DOS) around the Fermi level, resulting in improved C<sub>Q</sub>. Our calculations identified potential cathode or anode materials for high-energy-density SCs, providing theoretical support for the design of high-capacitance SCs.</div></div>","PeriodicalId":374,"journal":{"name":"Journal of Organometallic Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Enhancing quantum capacitance in BNyne/Graphene heterostructures through transition-metal dopants for high-performance supercapacitors\",\"authors\":\"\",\"doi\":\"10.1016/j.jorganchem.2024.123404\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Using Density functional theory (DFT), we investigated the charge storage capacity, quantum capacitance (C<sub>Q</sub>), geometry and electronic structures of BNyne/graphene heterostructures (BNyneGHs), as well as the impact of transition-metal dopants on their C<sub>Q</sub>. Our results showed that doping was more effective than vacancy defects in improving the C<sub>Q</sub> of BNyneGHs. Ti-doped BNyneGHs exhibited the highest C<sub>Q</sub> value of 360.08 μF/cm<sup>2</sup>, making them ideal positive electrode materials for supercapacitors (SCs). The presence of doping agents was found to enhance the density of states (DOS) around the Fermi level, resulting in improved C<sub>Q</sub>. Our calculations identified potential cathode or anode materials for high-energy-density SCs, providing theoretical support for the design of high-capacitance SCs.</div></div>\",\"PeriodicalId\":374,\"journal\":{\"name\":\"Journal of Organometallic Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-09-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Organometallic Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022328X24003991\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Organometallic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022328X24003991","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
Enhancing quantum capacitance in BNyne/Graphene heterostructures through transition-metal dopants for high-performance supercapacitors
Using Density functional theory (DFT), we investigated the charge storage capacity, quantum capacitance (CQ), geometry and electronic structures of BNyne/graphene heterostructures (BNyneGHs), as well as the impact of transition-metal dopants on their CQ. Our results showed that doping was more effective than vacancy defects in improving the CQ of BNyneGHs. Ti-doped BNyneGHs exhibited the highest CQ value of 360.08 μF/cm2, making them ideal positive electrode materials for supercapacitors (SCs). The presence of doping agents was found to enhance the density of states (DOS) around the Fermi level, resulting in improved CQ. Our calculations identified potential cathode or anode materials for high-energy-density SCs, providing theoretical support for the design of high-capacitance SCs.
期刊介绍：
The Journal of Organometallic Chemistry targets original papers dealing with theoretical aspects, structural chemistry, synthesis, physical and chemical properties (including reaction mechanisms), and practical applications of organometallic compounds.
Organometallic compounds are defined as compounds that contain metal - carbon bonds. The term metal includes all alkali and alkaline earth metals, all transition metals and the lanthanides and actinides in the Periodic Table. Metalloids including the elements in Group 13 and the heavier members of the Groups 14 - 16 are also included. The term chemistry includes syntheses, characterizations and reaction chemistry of all such compounds. Research reports based on use of organometallic complexes in bioorganometallic chemistry, medicine, material sciences, homogeneous catalysis and energy conversion are also welcome.
The scope of the journal has been enlarged to encompass important research on organometallic complexes in bioorganometallic chemistry and material sciences, and of heavier main group elements in organometallic chemistry. The journal also publishes review articles, short communications and notes.
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