@article{Xie2026, 
author = {Huanhuan Xie and Yingnan Song and Kehan Zhang and Jiakang Shi and Young Hee Lee},
title = {A sodium-templated structure search reveals a topological semimetal silicon anode for sodium-ion batteries},
year = {2026},
journal = {Nano Research},
volume = {19},
number = {5},
pages = {94908585},
keywords = {sodium-ion batteries, porous silicon anode, Na-templated structure search, nodal-line semimetal},
url = {https://www.sciopen.com/article/10.26599/NR.2026.94908585},
doi = {10.26599/NR.2026.94908585},
abstract = {We report a porous Na–Si framework (NaSi4) identified via a Na-templated crystal structure search, which integrates nontrivial topological electronic states with high-performance sodium-ion storage. NaSi4 crystallizes in an orthorhombic architecture consisting of interpenetrating sp3-bonded silicon frameworks that form one-dimensional Na-filled channels. Upon Na removal, the resulting silicon host (Si16) preserves the open-channel topology and structural integrity. Electronic structure calculations reveal symmetry-protected band crossings near the Fermi level, establishing Si16 as a topological nodal-line semimetal with intrinsically robust electronic conductivity. Benefiting from the built-in conductivity and accessible diffusion channels, the Si16 framework delivers a high reversible Na-storage capacity of ~ 239 mAh·g−1 at an average insertion voltage of ~ 0.52 V (vs. Na/Na+). First-principles calculations further indicate strong Na binding, fast one-dimensional Na+ migration, and excellent structural stability. This work demonstrates a viable Na-templated design strategy for multifunctional silicon anodes and highlights the potential of coupling topological electronic states with energy-storage materials.}
}