{"title":"通过硼和硫掺杂，研究了六化磷单层作为锂离子电池负极材料的性能","authors":"Shasha Wu, Ningning Su","doi":"10.1007/s10008-024-06148-2","DOIUrl":null,"url":null,"abstract":"<div><p>It is very crucial for the further commercialization of batteries to develop promising new anode materials. In this paper, the potential of sulfur- and boron-doped phosphorus hexacarbide (PC<sub>6</sub>) materials in lithium-ion batteries was studied based on density functional theory. Sulfur- and boron-doped improved the conductivity of the PC<sub>6</sub>, and reduced the lithium ion diffusion barriers on the PC<sub>6.857</sub> S<sub>0.143</sub> and α-PC<sub>5.875</sub> B<sub>0.125</sub> surfaces with values of 0.38 eV and 0.37 eV, respectively, which were lower than that of the pristine PC<sub>6</sub> surface of 0.47 eV. Charge transfer calculations show strong Coulombic interactions of lithium ions with PC<sub>6.857</sub> S<sub>0.143</sub> and α-PC<sub>5.875</sub> B<sub>0.125</sub>. The theoretical storage capacities of PC<sub>6.857</sub>S<sub>0.143</sub> and α-PC<sub>5.875</sub>B<sub>0.125</sub> were 519.77 mA·h/g and 781.56 mA·h/g, respectively. These values were not only superior to conventional two-dimensional (2D) materials such as graphene (372 mA·h/g) and MXene (Ti<sub>3</sub>C<sub>2</sub> 447.8 mA·h/g), but also B-doped PC<sub>6</sub> was higher than the pristine PC<sub>6</sub> (717.09 mA·h/g) and N-doped PC<sub>6</sub> (778.72 mA·h/g). Our research suggests that α-PC<sub>5.875</sub>B<sub>0.125</sub> is a potential candidate as anode materials for high-performance lithium-ion batteries.</p><h3>Graphical abstract</h3>\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":665,"journal":{"name":"Journal of Solid State Electrochemistry","volume":"29 5","pages":"1975 - 1983"},"PeriodicalIF":2.6000,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The performance of phosphorus hexarbide monolayer as lithium-ion battery anode materials by boron and sulfur doping\",\"authors\":\"Shasha Wu, Ningning Su\",\"doi\":\"10.1007/s10008-024-06148-2\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>It is very crucial for the further commercialization of batteries to develop promising new anode materials. In this paper, the potential of sulfur- and boron-doped phosphorus hexacarbide (PC<sub>6</sub>) materials in lithium-ion batteries was studied based on density functional theory. Sulfur- and boron-doped improved the conductivity of the PC<sub>6</sub>, and reduced the lithium ion diffusion barriers on the PC<sub>6.857</sub> S<sub>0.143</sub> and α-PC<sub>5.875</sub> B<sub>0.125</sub> surfaces with values of 0.38 eV and 0.37 eV, respectively, which were lower than that of the pristine PC<sub>6</sub> surface of 0.47 eV. Charge transfer calculations show strong Coulombic interactions of lithium ions with PC<sub>6.857</sub> S<sub>0.143</sub> and α-PC<sub>5.875</sub> B<sub>0.125</sub>. The theoretical storage capacities of PC<sub>6.857</sub>S<sub>0.143</sub> and α-PC<sub>5.875</sub>B<sub>0.125</sub> were 519.77 mA·h/g and 781.56 mA·h/g, respectively. These values were not only superior to conventional two-dimensional (2D) materials such as graphene (372 mA·h/g) and MXene (Ti<sub>3</sub>C<sub>2</sub> 447.8 mA·h/g), but also B-doped PC<sub>6</sub> was higher than the pristine PC<sub>6</sub> (717.09 mA·h/g) and N-doped PC<sub>6</sub> (778.72 mA·h/g). Our research suggests that α-PC<sub>5.875</sub>B<sub>0.125</sub> is a potential candidate as anode materials for high-performance lithium-ion batteries.</p><h3>Graphical abstract</h3>\\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>\",\"PeriodicalId\":665,\"journal\":{\"name\":\"Journal of Solid State Electrochemistry\",\"volume\":\"29 5\",\"pages\":\"1975 - 1983\"},\"PeriodicalIF\":2.6000,\"publicationDate\":\"2024-12-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Solid State Electrochemistry\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10008-024-06148-2\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"ELECTROCHEMISTRY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Solid State Electrochemistry","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1007/s10008-024-06148-2","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"ELECTROCHEMISTRY","Score":null,"Total":0}
The performance of phosphorus hexarbide monolayer as lithium-ion battery anode materials by boron and sulfur doping
It is very crucial for the further commercialization of batteries to develop promising new anode materials. In this paper, the potential of sulfur- and boron-doped phosphorus hexacarbide (PC6) materials in lithium-ion batteries was studied based on density functional theory. Sulfur- and boron-doped improved the conductivity of the PC6, and reduced the lithium ion diffusion barriers on the PC6.857 S0.143 and α-PC5.875 B0.125 surfaces with values of 0.38 eV and 0.37 eV, respectively, which were lower than that of the pristine PC6 surface of 0.47 eV. Charge transfer calculations show strong Coulombic interactions of lithium ions with PC6.857 S0.143 and α-PC5.875 B0.125. The theoretical storage capacities of PC6.857S0.143 and α-PC5.875B0.125 were 519.77 mA·h/g and 781.56 mA·h/g, respectively. These values were not only superior to conventional two-dimensional (2D) materials such as graphene (372 mA·h/g) and MXene (Ti3C2 447.8 mA·h/g), but also B-doped PC6 was higher than the pristine PC6 (717.09 mA·h/g) and N-doped PC6 (778.72 mA·h/g). Our research suggests that α-PC5.875B0.125 is a potential candidate as anode materials for high-performance lithium-ion batteries.
期刊介绍：
The Journal of Solid State Electrochemistry is devoted to all aspects of solid-state chemistry and solid-state physics in electrochemistry.
The Journal of Solid State Electrochemistry publishes papers on all aspects of electrochemistry of solid compounds, including experimental and theoretical, basic and applied work. It equally publishes papers on the thermodynamics and kinetics of electrochemical reactions if at least one actively participating phase is solid. Also of interest are articles on the transport of ions and electrons in solids whenever these processes are relevant to electrochemical reactions and on the use of solid-state electrochemical reactions in the analysis of solids and their surfaces.
The journal covers solid-state electrochemistry and focusses on the following fields: mechanisms of solid-state electrochemical reactions, semiconductor electrochemistry, electrochemical batteries, accumulators and fuel cells, electrochemical mineral leaching, galvanic metal plating, electrochemical potential memory devices, solid-state electrochemical sensors, ion and electron transport in solid materials and polymers, electrocatalysis, photoelectrochemistry, corrosion of solid materials, solid-state electroanalysis, electrochemical machining of materials, electrochromism and electrochromic devices, new electrochemical solid-state synthesis.
The Journal of Solid State Electrochemistry makes the professional in research and industry aware of this swift progress and its importance for future developments and success in the above-mentioned fields.
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