Light and stable LinB14(n=1–5) clusters for high capacity hydrogen storage at room temperature: A DFT study

In this article, we have explored the hydrogen (H 2 ) storage capacity of the Li doped B clusters Li n B 14 (n = 1–5) using density functional theory (DFT). The geometrical and Bader's topological parameters indicate that the clusters adsorb H 2 in the molecular form. The Li atom polarises the H 2 molecules for their effective adsorption on the clusters. The Li n B 14 (n = 1–5) clusters are found to be stable even after H 2 adsorption at room temperature. The average adsorption energy is found to be in the range of 0.12–0.14 eV/H 2 . Among the various clusters, the Li 5 B 14 shows maximum H 2 storage capacity (13.89 wt%) at room temperature. The ADMP simulation reveals that within few femtoseconds (fs), the H 2 molecules begin to move away from the clusters and within 400 fs most of the H 2 molecules moved away from the clusters. • The H 2 storage capacity of Li n B 14 (n = 1–5) clusters was investigated at room temperature using DFT. • Li n B 14 (n = 1–5) clusters are stable at room temperature. • The Li 5 B 14 shows maximum H 2 storage capacity (13.89 wt%) at room temperature. • The topological parameters indicate that the clusters are stable against adsorption and desorption. • Desorption of H 2 molecules is completed within 400 fs.