{
  "abstract": "Organic supercapacitors (OSCs) suffer from sluggish Li⁺ desolvation and ion diffusion kinetics, limiting their electrochemical performance and practical application. Heteroatom doping is a valid strategy to improve the capacitive properties of carbon electrode materials. Herein, density functional theory (DFT) first-principles calculations were adopted to systematically investigate and compare the effects of equal-concentration N and P doping on the Li⁺ desolvation behavior, capacitance performance, and ion diffusion kinetics of single-walled carbon nanotubes (SWCNTs) in acetonitrile-based electrolytes. The results show that N doping maintains the [Li(AN)]⁺ critical desolvation size (5.91 Å) of pristine SWCNTs, while P doping increases this size to 6.11 Å. Benefiting from the optimized desolvation behavior, P-doped SWCNTs achieve a maximum relative capacitance 1.9 times that of pristine SWCNTs, outperforming N-doped SWCNTs (1.3 times). Moreover, P doping significantly reduces the [Li(AN)]⁺ diffusion barrier to 0.99 eV, much lower than that of pristine and N-doped SWCNTs, thereby accelerating ion migration. Electronic structure analysis confirms that heteroatom doping weakens electron localization and C-heteroatom covalent bonding, and the weaker P-C bonding further accounts for the superior performance of P-doped SWCNTs. This study clarifies the intrinsic regulatory mechanism of N/P doping on Li⁺ desolvation and electrochemical performance of SWCNTs, providing a theoretical guideline for the design of high-performance carbon-based electrodes for OSCs.",
  "abstract_shown": true,
  "affiliations": [
    "School of Metallurgy and Materials Engineering, Liaoning Institute of Science and Technology, Benxi 117004, China."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Yuwei Si"
    },
    {
      "affs": [
        0
      ],
      "name": "Fudong Liu",
      "orcid": "0009-0000-1747-6804"
    },
    {
      "affs": [
        0
      ],
      "name": "Bo Yang"
    },
    {
      "affs": [
        0
      ],
      "name": "Shuai Yu"
    },
    {
      "affs": [
        0
      ],
      "name": "Yinping Chen"
    },
    {
      "affs": [
        0
      ],
      "name": "Beiqi Zhang"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/30s5350yvep81.bib",
  "cited_by": 0,
  "doi": "10.3390/ma19194090",
  "fulltext_url": "https://europepmc.org/articles/PMC13666131",
  "id": "30s5350yvep81",
  "issns": [
    "1996-1944"
  ],
  "landing_url": "https://europepmc.org/article/MED/42882589",
  "language": "eng",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2504|Supercapacitor Materials and Fabrication"
    ]
  ],
  "openalex": "W7214150113",
  "pdf_url": "https://europepmc.org/articles/PMC13666131?pdf=render",
  "pmcid": "PMC13666131",
  "pmid": "42882589",
  "published": "2026-09-24",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/30s5350yvep81.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:19:16Z",
      "native_id": "MED:42882589",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42882589"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2504|Supercapacitor Materials and Fabrication",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Study on the Li⁺ Desolvation Mechanism of Doped Carbon Nanotubes and Their Regulatory Effect on the Performance of Organic Supercapacitors.",
  "title_text": "Study on the Li⁺ Desolvation Mechanism of Doped Carbon Nanotubes and Their Regulatory Effect on the Performance of Organic Supercapacitors.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:19:16Z",
  "url": "https://research.draconitic.com/paper/30s5350yvep81",
  "venue": "Materials (Basel, Switzerland)",
  "versions": []
}