Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex

In this study, we explored the reversible hydrogen storage capacity of Ni functionalized C-10 carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. omega B97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorption energies. NiC10 complex is observed to be more sensitive toward hydrogen adsorption compared to isolated C-10 carbyne. The nH(2)-NiC10 complexes are stable when n & LE; 5, and adsorption energies are in the range of - 0.89 to - 0.22 eV/H-2 molecule while the hydrogen storage capacity is about 1.11 to 5.33 wt% for hydrogen molecule. For desorption of H-2, molecular dynamic calculations are performed at omega B97X-D3 with def2-TZVP O using RCA ABMD package in which the complexes showed stability to desorption up to 2000 steps. This study illustrates the potential of nickel-doped carbyne C-10 complex for the storage of hydrogen and applications in fuel cells.

Automated summary

In this study, the reversible hydrogen storage capacity of Ni functionalized C-10 carbyne complex was explored using density functional theory (DFT) and molecular dynamic (MD) calculations. The NiC10 complex showed higher sensitivity towards hydrogen adsorption compared to isolated C-10 carbyne. Stable nH(2)-NiC10 complexes were observed for n & LE; 5, with adsorption energies ranging from -0.89 to -0.22 eV/H-2 molecule and hydrogen storage capacity of about 1.11 to 5.33 wt%. Molecular dynamic calculations revealed the stability of the complexes for hydrogen desorption up to 2000 steps. This study highlights the potential of nickel-doped carbyne C-10 complex for hydrogen storage and fuel cell applications.