Researchers from various institutions, including the University of California, Santa Cruz, and the University of Houston, have developed new computational methods to identify ion insertion sites in organic crystalline materials, which are crucial for energy storage and ionic transport applications. The team, led by Pieremanuele Canepa and Yan Yao, has introduced algorithms that leverage first-principles calculations to determine the positions of active and inactive ions within these materials.
The study, published in the journal Nature Communications, addresses the challenge of detecting ion positions in organic crystals, particularly for elements like lithium and hydrogen, which have low X-ray scattering power and are difficult to detect using conventional powder X-ray diffraction (XRD) methods. The researchers developed two algorithms, Efficient Location of Ion Insertion Sites from Extrema in electrostatic local potential and charge density (ELIISE) and ElectRostatic InsertioN (ERIN), which utilize charge density and electrostatic potential fields derived from first-principles calculations. These algorithms are combined with a Simultaneous Ion Insertion and Evaluation (SIIE) workflow that inserts all ions simultaneously to determine their positions in organic crystals.
The researchers demonstrated the effectiveness of their methods by accurately reproducing known ion positions in 16 organic materials. Additionally, they identified previously overlooked low-energy sites in tetralithium 2,6-naphthalenedicarboxylate (Li4NDC), an organic electrode material. This finding underscores the importance of inserting all ions simultaneously, as done in the SIIE workflow, to accurately determine ion positions and understand the properties of organic materials used in energy storage and ionic transport.
For the energy sector, these new computational methods offer a powerful tool for designing and optimizing organic materials for energy storage applications, such as batteries and supercapacitors. By accurately identifying ion insertion sites, researchers can better understand the mechanisms of energy storage and develop more efficient and durable materials for energy storage devices. This research highlights the potential of computational methods to advance the development of next-generation energy storage technologies.
Source: Nature Communications, “Search for Active and Inactive Ion Insertion Sites in Organic Crystalline Materials”
This article is based on research available at arXiv.