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

Abstract

Structure, stability and reactivity of several metal clusters with or without hydrogen doping were studied using standard ab initio and density functional theory (DFT) calculations. Conceptual DFT-based reactivity descriptors and the associated electronic structure principles lend additional support towards understanding the stability of metal clusters upon hydrogen doping. Related aromaticity was analyzed through nucleus-independent chemical shift values. Site selectivity towards electrophilic and nucleophilic attacks were analyzed in terms of the corresponding local reactivity descriptors. Most of the metal clusters have the capacity to trap hydrogen molecules.

Novel therapeutics for metastatic renal cell carcinoma

“…In previous work on H 2 @Mg n ( n = 8–10),8 it was predicted that a hydrogen molecule can be trapped inside a small magnesium cluster cage with a relatively low binding energy, or with energy above the separate H 2 and Mg n components in a system stabilized by a potential barrier. Similar structures have also been obtained recently for the H 2 @Ca n counterparts 9. However, the storage efficiency of those specific systems (about 1 wt % of hydrogen for Mg‐based species) is too low from a practical viewpoint.…”

Hydrogen Storage in Clathrate Hydrates

“…Further, based on a theoretical study invoking the metastability of hydrogen-stacked Mg n clusters, 12 our group has very recently demonstrated that a host of small to medium sized metal cluster moieties involving Li 3 + , Na 3 + , Mg n and Ca n (n = 8-10) cages have got a fair capability of trapping hydrogen in both atomic and molecular forms. 13 In recent years, clathrate hydrates have generated much interest in the study of the hydrogen storage materials. Clathrate hydrates are inclusion compounds which incorporate guest molecules inside the polyhedral cages of the host framework made up of hydrogen-bonded water molecules.…”

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

“…Several other materials include aluminum nitride (AlN) nanostructures [4], transition‐metal‐doped boron nitride systems [5], alkali‐metal‐doped benzenoid [6], boron–Li clusters [7] fullerene clusters [8], bare as well as light metal and transition‐metal‐coated boron buckyballs, B 80 [9], and magnesium clusters [10], which have been further confirmed on both experimental and theoretical bases to serve as unique hydrogen storage materials. Recently, Chattaraj et al [11] have demonstrated that small to medium metal cluster moieties involving the cationic Li and Na and neutral Mg n and Ca n ( n = 8–10) cages, analogous to the metastable hydrogen‐stacked Mg n clusters [12] reported earlier, have got a relatively fair aptitude of trapping hydrogen in both atomic and molecular forms.…”