V. Kothalawala, Kosuke Suzuki, Xin Li, Bernardo Barbiellini, J. Nokelainen, I. Makkonen, Rafael Ferragut, Pekka Tynjälä, Petteri Laine, Juho Välikangas, Tao Hu, Ulla Lassi, Kodai Takano, N. Tsuji, Yosuke Amada, A. A. Sasikala Devi, Matti Alatalo, Yoshiharu Sakurai, Hiroshi Sakurai, Mohammad Babar, Venkatasubramanian Vishwanathan, H. Hafiz, Arun Bansil
{"title":"Determining effects of doping lithium nickel oxide with tungsten using Compton scattering","authors":"V. Kothalawala, Kosuke Suzuki, Xin Li, Bernardo Barbiellini, J. Nokelainen, I. Makkonen, Rafael Ferragut, Pekka Tynjälä, Petteri Laine, Juho Välikangas, Tao Hu, Ulla Lassi, Kodai Takano, N. Tsuji, Yosuke Amada, A. A. Sasikala Devi, Matti Alatalo, Yoshiharu Sakurai, Hiroshi Sakurai, Mohammad Babar, Venkatasubramanian Vishwanathan, H. Hafiz, Arun Bansil","doi":"10.1063/5.0193527","DOIUrl":null,"url":null,"abstract":"X-ray Compton scattering experiments along with parallel first-principles computations were carried out on LiNiO2 to understand the effects of W doping on this cathode material for Li-ion batteries. By employing high-energy x rays exceeding 100 keV, an insight is gained into the fate of the W valence electrons, which are adduced to undergo transfer to empty O 2p energy bands within the active oxide matrix of the cathode. The substitution of W for Ni is shown to increase the electronic conductivity and to enhance the total magnetization per Ni atom. Our study demonstrates that an analysis of line shapes of Compton scattered x rays in combination with theoretical modeling can provide a precise method for an atomic level understanding of the nature of the doping process.","PeriodicalId":505149,"journal":{"name":"APL Energy","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2024-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"APL Energy","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1063/5.0193527","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
X-ray Compton scattering experiments along with parallel first-principles computations were carried out on LiNiO2 to understand the effects of W doping on this cathode material for Li-ion batteries. By employing high-energy x rays exceeding 100 keV, an insight is gained into the fate of the W valence electrons, which are adduced to undergo transfer to empty O 2p energy bands within the active oxide matrix of the cathode. The substitution of W for Ni is shown to increase the electronic conductivity and to enhance the total magnetization per Ni atom. Our study demonstrates that an analysis of line shapes of Compton scattered x rays in combination with theoretical modeling can provide a precise method for an atomic level understanding of the nature of the doping process.
为了了解掺杂 W 对这种锂离子电池阴极材料的影响，我们对 LiNiO2 进行了 X 射线康普顿散射实验和平行第一原理计算。通过使用超过 100 keV 的高能 X 射线，我们深入了解了 W 价电子的去向，这些电子被诱导转移到阴极活性氧化物基质中的空 O 2p 能带。研究表明，用 W 替代 Ni 可以提高电子传导性，并增强每个 Ni 原子的总磁化率。我们的研究表明，康普顿散射 X 射线的线形分析与理论建模相结合，可以为从原子层面了解掺杂过程的性质提供一种精确的方法。
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