Analyzing the Efficiency of Mn-(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) Complexes as Effective Hydrogen Storage Materials

TL;DR

This study investigates the hydrogen storage potential of Mn-(C2H4) complexes with various metals using computational methods, revealing two main bonding types that influence their trapping ability.

Contribution

It provides a detailed theoretical analysis of metal-ethylene complexes' bonding interactions relevant to hydrogen storage applications.

Findings

Identification of two bonding patterns: Kubas-type and electrostatic interactions.

Insights into electronic structure principles affecting hydrogen trapping.

Potential implications for designing efficient hydrogen storage materials.

Abstract

Hydrogen trapping ability of various metal - ethylene complexes has been studied at the B3LYP and MP2 level of theory using the 6-311+G(d,p) basis set. Different global and local reactivity descriptors and the associated electronic structure principles provide important insights into the associated interactions. There exist two distinct classes of bonding patterns, viz., a Kubas-type interaction between the metal and the H2 molecule behaving as a {\eta}2-ligand and an electrostatic interaction between the metal and the atomic hydrogens.