Light and stable LinB14(n=1–5) clusters for high capacity hydrogen storage at room temperature: A DFT study. (8th February 2022)

• Record Type: Journal Article
• Authors: Kumar, Aditya; Ojha, Saurav K.; Vyas, Nidhi; Ojha, Animesh K.
• Is Part Of: International journal of hydrogen energy. Volume 47:Number 12(2022)
• Page Start: 7861
• Page End: 7869
• Publication Date: 2022-02-08
• Subjects: Hydrogen storage -- LinB14 clusters -- DFT -- Stability; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2021.12.091
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: In this article, we have explored the hydrogen (H2 ) storage capacity of the Li doped B clusters Lin B14 (n = 1–5) using density functional theory (DFT). The geometrical and Bader's topological parameters indicate that the clusters adsorb H2 in the molecular form. The Li atom polarises the H2 molecules for their effective adsorption on the clusters. The Lin B14 (n = 1–5) clusters are found to be stable even after H2 adsorption at room temperature. The average adsorption energy is found to be in the range of 0.12–0.14 eV/H2 . Among the various clusters, the Li5 B14 shows maximum H2 storage capacity (13.89 wt%) at room temperature. The ADMP simulation reveals that within few femtoseconds (fs), the H2 molecules begin to move away from the clusters and within 400 fs most of the H2 molecules moved away from the clusters. Graphical abstract: Image 1 Highlights: The H2 storage capacity of Lin B14 (n = 1–5) clusters was investigated at room temperature using DFT. Lin B14 (n = 1–5) clusters are stable at room temperature. The Li5 B14 shows maximum H2 storage capacity (13.89 wt%) at room temperature. The topological parameters indicate that the clusters are stable against adsorption and desorption. Desorption of H2 molecules is completed within 400 fs.