Identifying intercalation electrodes for electrochemical ion recovery and desalination
Abstract
Water sources serve as a requirement for human consumption, industrial, and agricultural needs and a resource for valuable ions. Appropriate treatment of water that captures ions from the aqueous solution can give rise to suitable `products', such as critical ions (such as Li+) in selective ion recovery and usable water in the case of desalination (i.e., removal of non-essential ions). Among myriad ion capture techniques, we focus on electrochemical methods using intercalation electrodes, an energy-efficient approach capable of both selectively extracting specific ions or non-selectively extracting multiple ions from diverse water sources. However, practical realization of electrochemical ion capture requires the use of robust cation intercalation electrodes, with the state-of-the-art olivine-FePO4 and spinel-Mn2O4 exhibiting several shortcomings. Thus, we develop a high-throughput computational workflow to identify potential intercalation electrodes for both ion recovery and desalination from a pool of 20,414 Li, Mg, Ca, Na, and/or K-containing structures from the Materials Project database. Based on the construction of Pourbaix diagrams relevant for electrodes operating under seawater conditions, modifying criteria used for defining metastability in seawater, computing average intercalation voltages and the extent of metastability of electrode structures, and computational graphs to encode ionic selectivity, we identify a total of 11 promising electrodes for selective ion recovery and one possible desalination electrode. The promising materials identified in this work include Fe2(MoO4)3, Li3Fe2(PO4)3, LiFeP2O7 for selective Li-recovery. Our study provides thermodynamic insights, qualitative trends, and a promising list of intercalation electrodes for experimental testing that should advance the field of electrochemical ion recovery.
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BibTeX
@misc{purohit2026identifying,
title = {{Identifying intercalation electrodes for electrochemical ion recovery and desalination}},
author = {Sougat Purohit and Andreas Kuhlmann and Marten Huck and Hans-Georg Steinrück and Gopalakrishnan Sai Gautam},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.20834},
eprint = {2610.20834},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.20834},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Identifying intercalation electrodes for electrochemical ion recovery and desalination
AU - Sougat Purohit
AU - Andreas Kuhlmann
AU - Marten Huck
AU - Hans-Georg Steinrück
AU - Gopalakrishnan Sai Gautam
PY - 2026
DA - 2026/10/14
PB - arXiv
DO - 10.48550/arxiv.2610.20834
UR - https://arxiv.org/abs/2610.20834
AB - Water sources serve as a requirement for human consumption, industrial, and agricultural needs and a resource for valuable ions. Appropriate treatment of water that captures ions from the aqueous solution can give rise to suitable `products', such as critical ions (such as Li^+) in selective ion recovery and usable water in the case of desalination (i.e., removal of non-essential ions). Among myriad ion capture techniques, we focus on electrochemical methods using intercalation electrodes, an energy-efficient approach capable of both selectively extracting specific ions or non-selectively extracting multiple ions from diverse water sources. However, practical realization of electrochemical ion capture requires the use of robust cation intercalation electrodes, with the state-of-the-art olivine-FePO_4 and spinel-Mn_2O_4 exhibiting several shortcomings. Thus, we develop a high-throughput computational workflow to identify potential intercalation electrodes for both ion recovery and desalination from a pool of 20,414 Li, Mg, Ca, Na, and/or K-containing structures from the Materials Project database. Based on the construction of Pourbaix diagrams relevant for electrodes operating under seawater conditions, modifying criteria used for defining metastability in seawater, computing average intercalation voltages and the extent of metastability of electrode structures, and computational graphs to encode ionic selectivity, we identify a total of 11 promising electrodes for selective ion recovery and one possible desalination electrode. The promising materials identified in this work include Fe_2(MoO_4)_3, Li_3Fe_2(PO_4)_3, LiFeP_2O_7 for selective Li-recovery. Our study provides thermodynamic insights, qualitative trends, and a promising list of intercalation electrodes for experimental testing that should advance the field of electrochemical ion recovery.
ER -