Analyzing the efficiency of M-n-C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) complexes as effective hydrogen storage materials

作者：Chakraborty Arindam; Giri Santanab; Chattaraj Pratim Kumar^*

来源：Structural Chemistry, 2011, 22(4): 823-837.

DOI：10.1007/s11224-011-9754-7

• Conceptual DFT
• Hydrogen storage
• Metal complexes
• Minimum electrophilicity principle

Hydrogen trapping ability of various metal-ethylene complexes has been studied at the B3LYP and MP2 levels 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 H-2 molecule behaving as a eta(2)-ligand and an electrostatic interaction between the metal and the atomic hydrogens.

• 出版日期2011-8