Title:	Ab Initio Screening of Two-Dimensional Layered Materials as Anodes for Alkali- and Multivalent-Ion Batteries
DNr:	NAISS 2026/4-81
Project Type:	NAISS Small
Principal Investigator:	Basant Roondhe <broondhe@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2026-02-01 – 2026-08-01
Classification:	10304
Homepage:	https://scholar.google.com/citations?user=stjywQcAAAAJ&hl=en
Keywords:

Abstract

Two-dimensional (2D) layered materials are promising anodes for next-generation batteries due to their high surface area, tunable electronic structure, and ability to host various ions. Beyond lithium, alternative chemistries including alkali and multivalent ion batteries require systematic evaluation of ion-material interactions. This project will perform an ab initio screening of 2D layered materials using density functional theory (DFT), considering transition-metal dichalcogenides, pnictides, and related van der Waals solids, and multiple ions (Li, Na, K, Mg, Ca). For each system, we will compute ion adsorption energies, preferred sites, diffusion pathways and barriers, voltage profiles, and structural stability. Electronic structure analyses density of states, charge redistribution, and charge transfer will correlate bonding characteristics with adsorption and mobility, guiding rational material selection. Effects of ion concentration and multiple adsorption configurations will also be examined. The study is computationally demanding, requiring large supercells, dense k-point sampling, and NEB calculations for diffusion. High-performance computing is essential to systematically screen materials within a reasonable timeframe. The results will provide a comparative map of performance metrics, highlighting promising candidates and bottlenecks for multivalent ion storage. Overall, the project combines high-throughput calculations with electronic analysis to develop design principles for anode materials for alkali- and multivalent-ion batteries, supporting scalable and sustainable energy storage.