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Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+xAlxTi2-x(PO4)3 (LATP).
Sengul, Mert Y; Ndayishimiye, Arnaud; Lee, Wonho; Seo, Joo-Hwan; Fan, Zhongming; Shin, Yun Kyung; Gomez, Enrique D; Randall, Clive A; van Duin, Adri C T.
Afiliação
  • Sengul MY; Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania, 16802, USA.
  • Ndayishimiye A; Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania, 16802, USA.
  • Lee W; Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania, 16802, USA.
  • Seo JH; Department of Polymer Science and Engineering, Kumoh National Institute of Technology, Gumi-si, Gyeongbuk, 39177, Republic of Korea.
  • Fan Z; Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania, 16802, USA.
  • Shin YK; Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania, 16802, USA.
  • Gomez ED; Department of Mechanical Engineering, The Pennsylvania State University, University Park, Pennsylvania, 16802, USA. acv13@psu.edu.
  • Randall CA; Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania, 16802, USA.
  • van Duin ACT; Department of Chemical Engineering, The Pennsylvania State University, University Park, Pennsylvania, 16802, USA.
Phys Chem Chem Phys ; 24(7): 4125-4130, 2022 Feb 16.
Article em En | MEDLINE | ID: mdl-35113112
Advancing the atomistic level understanding of aqueous dissolution of multicomponent materials is essential. We combined ReaxFF and experiments to investigate the dissolution at the Li1+xAlxTi2-x(PO4)3-water interface. We demonstrate that surface dissolution is a sequentially dynamic process. The phosphate dissolution destabilizes the NASICON structure, which triggers a titanium-rich secondary phase formation.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Ano de publicação: 2022 Tipo de documento: Article
Texto completo
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XML
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Ano de publicação: 2022 Tipo de documento: Article