Effect of isostructural phase transition on cycling stability of ZrCo-based alloys for hydrogen isotopes storage

Jiacheng Qi,Zhaoqing Liang,Xuezhang Xiao,Zhendong Yao,Panpan Zhou,Ruhong Li,Ling Lv,Xinyi Zhang,Huaqin Kou,Xu Huang,Wenhua Luo,Changan Chen,Lixin Chen

CHEMICAL ENGINEERING JOURNAL（2023）

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摘要

•Computational screening was conducted by orthorhombic phase forming ability.•ZrCo-based alloy with single orthorhombic phase has been synthesized.•100% capacity retention of ZrCo-based alloy is achieved after 200 cycles.•Isostructural phase transition unlocks an extraordinary cycling stability.

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关键词

ZrCo-based alloys,Cycling stability,Isostructural phase transition,Phase stability,Density functional theory

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