Potential use of some metal clusters as hydrogen storage materials—a conceptual DFT approach

Toward analyzing some neutral and cation

Toward analyzing some neutral and cationic boron–lithium clusters (BxLiy x = 2–6; y = 1, 2) as effective hydrogen storage materials: A conceptual density functional study

✍ Sateesh Bandaru; Arindam Chakraborty; Santanab Giri; Pratim K. Chattaraj 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 241 KB

## Abstract The ability of neutral and cationic B__~x~__Li__~y~__ (__x__ = 2–6; __y__ = 1, 2) systems as effective hydrogen‐trapping materials are investigated at the MP2 level of theory using the 6‐311+G(d, p) basis set. The different conceptual DFT‐based global and local reactivity descriptors an