Studies of H2 storage efficiency of metal-doped carbon nanotubes by optical adsorption spectra analysis

Itas, Yahaya Saadu and Khandaker, Mayeen Uddin * and Suleiman, Abdussalam Balarabe and Ndikilar, Chifu E. and Lawal, Abdullahi and Razali, Razif and Idowu, Ismail Ibrahim and Danmadami, Amina Muhammad and Yamusa, Aminu Shehu and Osman, Hamid and Idris, Abubakr M. (2023) Studies of H2 storage efficiency of metal-doped carbon nanotubes by optical adsorption spectra analysis. Diamond and Related Materials, 136. ISSN 0925-9635

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Due to the recent demands to replace fossil fuels with hydrogen, researchers are making many attempts to develop new materials to store hydrogen energy. Hydrogen is considered a potential candidate to replace fossil fuels due to its non-toxic, massless, and more efficient properties. This research has investigated the enhancement of the hydrogen storage capabilities of armchair single-walled carbon nanotubes (SWCNTs) through the separate doping of transition metals such as osmium (Os) and iron (Fe). The studies were performed with quantum simulation codes implemented in Quantum ESPRESSO and thermo_pw based on density functional theory (DFT), plane waves and pseudopotentials. The obtained results show that Os-doped SWCNTs are more suitable for H2 storage than Fe-doped SWCNTs due to the almost equal energy loss with and without H2 adsorption. Furthermore, lower adsorption in perpendicular directions indicated that the adsorbed H2 molecules aligned parallel to the nanotube axes. This further confirmed that the SWCNT nanotube system had a higher aspect ratio in parallel directions. Overall, it has been observed that transition metal doping increases the efficiency of the hydrogen storage potential of armchair SWCNTs compared to other doped metals. In general, the co-doping of SWCNT with osmium and nitrogen atoms increases the adsorption capability of H2 molecules.

Item Type: Article
Uncontrolled Keywords: Fe-doped SWCNT; Os-doped SWCNT; hydrogen adsorption; hydrogen fuel; quantum ESPRESSO; themo_pw
Subjects: Q Science > QC Physics
T Technology > TP Chemical technology
Divisions: Others > Non Sunway Academics
Sunway University > School of Engineering and Technology [formerly School of Science and Technology until 2020] > Research Centre for Applied Physics and Radiation Technologies
Depositing User: Ms Yong Yee Chan
Related URLs:
Date Deposited: 17 Jun 2023 13:47
Last Modified: 17 Jun 2023 13:47

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