Hydrogen binding property of Co- and Ni-based organometallic compounds

摘要

The binding property of hydrogen on organometallic compounds consisting of Co, and Ni transition metal atoms bound to C (m) H (m) rings (m = 4, 5) is studied through density functional theory calculation. CoC (m) H (m) and NiC (m) H (m) complexes can store up to 3.49 wt% hydrogen with an average binding energy of about 1.3 eV. The adsorption characteristics of hydrogen to organometallic compounds are investigated by analyzing vibrational spectra of CoC4H4(H-2) (n) and NiC4H4(H-2) (n) (n = 0, 1, 2). The kinetic stability of these hydrogen-covered organometallic complexes is assured by analyzing the energy gap between the highest occupied molecular orbitals and the lowest unoccupied molecular orbitals. It is also discussed the application of 18-electron rule in predicting maximum number of hydrogen molecules that could be adsorbed by these organometallic compounds.