Determining effects of doping lithium nickel oxide with tungsten using Compton scattering
Kothalawala, Veenavee Nipunika; Suzuki, Kosuke; Li, Xin; Barbiellini, Bernardo; Nokelainen, Johannes; Makkonen, Ilja; Ferragut, Rafael; Tynjälä, Pekka; Laine, Petteri; Välikangas, Juho; Hu, Tao; Lassi, Ulla; Takano, Kodai; Tsuji, Naruki; Amada, Yosuke; Sasikala Devi, Assa Aravindh; Alatalo, Matti; Sakurai, Yoshiharu; Sakurai, Hiroshi; Babar, Mohammad; Vishwanathan, Venkatasubramanian; Hafiz, Hasnain; Bansil, Arun (2024-04-10)
AIP Publishing
10.04.2024
Veenavee Nipunika Kothalawala, Kosuke Suzuki, Xin Li, Bernardo Barbiellini, Johannes Nokelainen, Ilja Makkonen, Rafael Ferragut, Pekka Tynjälä, Petteri Laine, Juho Välikangas, Tao Hu, Ulla Lassi, Kodai Takano, Naruki Tsuji, Yosuke Amada, Assa Aravindh Sasikala Devi, Matti Alatalo, Yoshiharu Sakurai, Hiroshi Sakurai, Mohammad Babar, Venkatasubramanian Vishwanathan, Hasnain Hafiz, Arun Bansil; Determining effects of doping lithium nickel oxide with tungsten using Compton scattering. APL Energy 1 June 2024; 2 (2): 026102. https://doi.org/10.1063/5.0193527
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© 2024 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
https://creativecommons.org/licenses/by/4.0/
© 2024 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
https://creativecommons.org/licenses/by/4.0/
Julkaisun pysyvä osoite on
https://urn.fi/URN:NBN:fi:oulu-202404172793
https://urn.fi/URN:NBN:fi:oulu-202404172793
Tiivistelmä
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.
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.
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