Home Framework New framework to verify energy storage in 2D materials | Bangalore News

New framework to verify energy storage in 2D materials | Bangalore News

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Bengaluru: A team of IISc scientists have developed a fully automated computational framework that can assess the energy storage capacity of thousands of high-throughput 2D materials.
Scientists said that research into environmentally friendly energy storage devices, mainly lithium-ion batteries (LIBs) and supercapacitors, has taken a huge boost in recent times with the emergence of electric vehicles. They said there was now a greater desire for lighter, smaller energy storage devices and electrode materials with a high surface-to-mass ratio.
“Two-dimensional materials are perfectly suited to such requirements. However, the 2D material space is massive and despite recent efforts (both experimental and theoretical), only a small fraction of it has been explored. The limited choice has hindered promising applications of 2D materials in energy storage devices,” IISc said in a statement.
To solve this problem, Arnab Kabiraj and Santanu Mahapatra from the Department of Electronic Systems Engineering have developed a fully automated computational framework, based on first principles, to assess the energy storage capacity of 2D materials.
“A realistic estimate of the maximum Li-ion storage capacity in any material requires a global search for minima, which is computationally difficult and costly. The researchers devised four easy-to-calculate descriptors to simplify this problem. These descriptors not only enable rapid screening of materials, but also provide important chemical information such as the volumetric change of the electrode during charging and discharging,” the release reads.
Their approach also combines explicit ion and implicit solvent formalisms to assess a material’s potential for both LIB and supercapacitors, making it useful for a hybrid supercapacitor-battery system, which has been proposed as viable solution for electric vehicles.