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RESEARCH PAPER · Physical Chemistry Chemical Physics · 2018

Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO 3

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14 direct citing papers in this saved network. Explore the next layer with second-order citations.

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42 direct citing works

Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO 3OriginalMg 2+ storage and mobility in anatase TiO 2 : the role of frustrated coordination22Phase stability of intercalated V 2 O 5 battery cathodes elucidated through the Goldschmidt tolerance factor10The effect of protons on the Mg 2+ migration in an α-V 2 O 5 cathode for magnesium batteries: a first-principles investigation33First-principles study on OH-functionalized 2D electrides: Ca2NOH and Y2C(OH)2, promising two-dimensional monolayers for metal-ion batteries35Density Functional Theory for Battery Materials463Studies of FeSe2 Cathode Materials for Mg–Li Hybrid Batteries18Density Functional Theory for Electrocatalysis420Design and Characterization of Host Frameworks for Facile Magnesium Transport14Effect of exchange-correlation functionals on the estimation of migration barriers in battery materials56Transition metal oxides and transition metal sulfides as cathodes for magnesium-ion batteries: current status and modification strategies34Structural engineering of MXenes for enhanced magnesium ion diffusion: a computational study7Synthesis, dual ionic conductivity and DFT calculations of oxygen migration pathways in NdInO3 perovskite0Magnesium-ion battery cathode materials: Artificial intelligence applications, research advances, and industrialization0Unveiling Mg storage performances and phase transition behaviors of O-functionalized MXene cathodes for Mg-ion batteries by first-principles calculations0

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14 direct citing papers saved.

  1. Mg 2+ storage and mobility in anatase TiO 2 : the role of frustrated coordination

    Journal of Materials Chemistry A · 2019-01-01

    Kit McColl, Furio Corà

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  2. Phase stability of intercalated V 2 O 5 battery cathodes elucidated through the Goldschmidt tolerance factor

    Physical Chemistry Chemical Physics · 2019-01-01

    Kit McColl, Furio Corà

    Read original paper ↗ ·
  3. The effect of protons on the Mg 2+ migration in an α-V 2 O 5 cathode for magnesium batteries: a first-principles investigation

    Physical Chemistry Chemical Physics · 2019-01-01

    Dixing Ni, Jing Shi, Wan Qing Xiong, Shuying Zhong, Bo Xu, Chuying Ouyang

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  4. First-principles study on OH-functionalized 2D electrides: Ca2NOH and Y2C(OH)2, promising two-dimensional monolayers for metal-ion batteries

    Applied Surface Science · 2019-01-30

    Dandan Wang, Haibo Li, Liangliang Zhang, Zhonghui Sun, Dongxue Han, Li Niu, Xin Zhong, Xin Qu, Lihua Yang

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  5. Density Functional Theory for Battery Materials

    Energy & environment materials · 2019-12-01

    Qiu He, Bin Yu, Zhaohuai Li, Yan Zhao

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  6. Studies of FeSe2 Cathode Materials for Mg–Li Hybrid Batteries

    Energies · 2020-08-25

    Changhuan Zhang, Liran Zhang, Nianwu Li, Xiuqin Zhang

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  7. Density Functional Theory for Electrocatalysis

    Energy & environment materials · 2021-04-27

    Xiaobin Liao, Ruihu Lu, Lixue Xia, Qian Liu, Huan Wang, Kristin Zhao, Zhaoyang Wang, Yan Zhao

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  8. Design and Characterization of Host Frameworks for Facile Magnesium Transport

    Annual Review of Materials Research · 2022-04-08

    Yirong Gao, Tara Prasad Mishra, Shou‐Hang Bo, Gopalakrishnan Sai Gautam, Pieremanuele Canepa

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  9. Effect of exchange-correlation functionals on the estimation of migration barriers in battery materials

    npj Computational Materials · 2022-07-22

    Reshma Devi, Baltej Singh, Pieremanuele Canepa, Gopalakrishnan Sai Gautam

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  10. Transition metal oxides and transition metal sulfides as cathodes for magnesium-ion batteries: current status and modification strategies

    Materials Today Energy · 2024-01-24

    Weizheng Li, Chengde Huang

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  11. Structural engineering of MXenes for enhanced magnesium ion diffusion: a computational study

    RSC Advances · 2025-01-01

    Mingxiao Ma, Xiangyu Yao, Jiang-Long Wang, Xingqiang Shi, Ruining Wang, Ruqian Lian, Dongxiao Kan, Chenyang Jing

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  12. Synthesis, dual ionic conductivity and DFT calculations of oxygen migration pathways in NdInO3 perovskite

    Ceramics International · 2025-12-10

    Seifeddine Bdey, Hoan Tran Van, Jorge Casanova-Báez, Daniel Arenas Esteban, François Allard, Gabriel Antonius, Jacques Huot, Pedro Núñez

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  13. Magnesium-ion battery cathode materials: Artificial intelligence applications, research advances, and industrialization

    Journal of Magnesium and Alloys · 2026-07-01

    Ziyin You, Liang Fu, Guangsheng Huang, Shuiai Luo, Nanxiang Wang, X Chen, Yi-Xiang Wang, Xiaoyuan Zhou, Fusheng Pan

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  14. Unveiling Mg storage performances and phase transition behaviors of O-functionalized MXene cathodes for Mg-ion batteries by first-principles calculations

    Journal of Power Sources · 2026-07-24

    B X Li, Qianku Hu, Dandan Li, Peizhen Wu, Qinghua Wu, Aiguo Zhou

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