The investigation for hydrogen storage in armchair single walled carbon nanotubes (SWCNTs) with decoration of osmium atom on the surface of tube has been done using ab-initio method utilizing Density Functional Theory (DFT). In the present work, single/dual osmium atoms decoration on the surface of SWCNTs (5,5) has been investigated regarding the effects on structural, electronic and thermodynamic properties. Frontier molecular orbital (FMO) i.e. HOMO and LUMO structures and electrostatic potential surfaces (ESP) of all geometrically optimized and stable species are studied. Investigations regarding metal-metal clustering are carried out by calculating diffusion barrier energy for osmium atoms and atomistic molecular dynamic simulations performed at 300°K temperature for 1ps. It is found that osmium decoration on SWCNTs enhances the hydrogen storage capacity via spillover mechanism. It is observed that the adsorption energy per hydrogen molecule in case of Pristine SWCNT is -0.001eV, which is increased with decoration of osmium atoms and finally found to be -0.575eV/H2 in case of single osmium decorated SWCNT (Os-CNT) and -0.681eV/H2 due to double osmium decoration on SWCNT (2Os-CNT). This study reveals gravimetric hydrogen storage capacity of 1.32 wt% and 2.53 wt% for Os-CNT and 2Os-CNT respectively at 298.15 K temperature and 10 atm pressure. Average Van't Hoff desorption temperature for osmium decorated SWCNTs are also calculated. 

A DFT investigation of Osmium decorated single walled carbon nanotubes for hydrogen storage

The structural, electronic, magnetic, and optical properties of Co (6.25%) and Ni (6.25%) monodoped and co-doped GaN were calculated by the DFT+U method using a 2 × 2 × 2 supercell of a total of 32 atoms. The formation energy was negative under both Ga-rich and N-rich conditions for all structures. N-rich condition is found to be favorable for GaN growth. The electronic and magnetic properties changed after doping due to the transition of the 3 d states of Ni, Co and hybridization of 2p of N. Hence monodoped GaN is ferromagnetic whereas the co-doped one is ferrimagnetic due to partial cancellation by the opposite spin of Ni and Co. The doped and co-doped absorption peaks are blue-shifted in the ultraviolet (UV) and redshifted in the visible-infrared (VIS-IR) region from the peaks of pure GaN. A pronounced absorption of VIS-IR is observed in monodoped structures. Both dielectric constant and refractive index increased due to co-doping whereas monodoping had enhanced the properties significantly. This theoretical study suggests the potential application of the Co, Ni monodoped in VIS- IR photonic and co-doped GaN in spintronic devices. 

Structural, electrical, magnetic & optical properties of Nickel, cobalt doped and Co-doped wurtzite GaN: A first-principle investigation

A series of anionic transition metal halides, OsCl 

Cryogenic Photoelectron Spectroscopic and Theoretical Study of the Electronic and Geometric Structures of Undercoordinated Osmium Chloride Anions OsCln– (n = 3–5)

Study of dual osmium and boron co-doped SWCNTs for reversible hydrogen storage

Exploring structural, electronic, optical, and magnetic properties of Os doped and Os-Mn/Ru co-doped GaN

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Exploring structural, electronic, optical, and magnetic properties of Os doped and Os-Mn/Ru co-doped GaN