Ti deposited C20 and Si20 fullerenes for hydrogen storage application, DFT study

HY Ammar, HM Badran - International journal of hydrogen energy, 2021 - Elsevier
… work, Ti deposited C 20 , Si 20, and KSi 20 as hydrogen storage … The encapsulated K atom
in the Si 20 cluster provides the … studied, due to their lightweights, large surface areas, and …

Sc/Ti-decorated and B-substituted defective C60 as efficient materials for hydrogen storage

LJ Ma, W Hao, J Jia, HS Wu - International Journal of Hydrogen Energy, 2021 - Elsevier
… The special stability, large specific surface, uniform … to tune their electronic properties and
solve the clustering problem of most transition metals. On the one hand, the hydrogen storage

Ti-decorated C 30 as a high-capacity hydrogen storage material: insights from density functional theory

HT Nair, A Kundu, P Ray, PK Jha… - Sustainable Energy & …, 2023 - pubs.rsc.org
surface area, MOFs were explored for hydrogen storage. … , which is one-half of C 60
fullerene. In the C 30 fullerene … any possibilities of metal–metal clustering, we have figured out …

Hydrogen storage properties of Ti-doped C20 nanocage and its derivatives: A comprehensive density functional theory investigation

P Parkar, A Chaudhari - Materials Chemistry and Physics, 2024 - Elsevier
clustering for multiple Ti doped nanocages. Among the eight … One crucial aspect is their
ability to provide a high surface … As observed earlier for C 60 and B 30 N 30 nanocages with …

A first-principle study on hydrogen storage of metal atoms (M= Li, Ca, Sc, and Ti) coated B40 fullerene composites

J Mao, P Guo, T Zhang, S Zhang, C Liu - Computational and Theoretical …, 2020 - Elsevier
… atoms energetically tended to cluster on C 60 , … and Ti) coated B 40 by means of density
functional theory (DFT) approach. We address that the clustering of metal atoms on B 40 surface

Electronic structure calculations of reversible hydrogen storage in nanoporous Ti cluster frameworks

RY Sathe, TJ Dhilip Kumar - ACS Applied Nano Materials, 2020 - ACS Publications
hydrogen storage materials impedes the use of hydrogen as a fuel. In this study, a porous
metal cluster framework (MCF) with Ti cluster as … theory, the hydrogen storage capacity and the …

Hydrogen storage in bimetallic Ti–Al sub-nanoclusters supported on graphene

CM Ramos-Castillo, JU Reveles… - Physical Chemistry …, 2017 - pubs.rsc.org
… Our results for Ti 5 , Ti 4 Al, Ti 7 , and Ti 6 Al clusters show that the doping of … Our results
support the idea that dispersion of small clusters on the graphene surface is an essential factor …

Hydrogen storage capacity of low-lying isomer of C24 functionalized with Ti

RY Sathe, H Bae, H Lee, TJD Kumar - International Journal of Hydrogen …, 2020 - Elsevier
… properties of C 60 fullerene. Final H wt % found in this study was … 24 thus giving rise to
hexagonal pyramidal clusters over C 24 . … While the surface of the complex C 24 − Ti 14 − 56 H 2 …

Sc/Ti decorated novel C24N24 cage: promising hydrogen storage materials

LJ Ma, W Hao, T Han, Y Rong, J Jia, HS Wu - … Journal of Hydrogen Energy, 2021 - Elsevier
… metal clusters, this process greatly reduces the hydrogen storage … The parameters of H 2
and pure C 60 fullerene were computed to … The special stability, large specific surface, uniform …

A first principle study of hydrogen storage in titanium-doped small carbon clusters (C2nTin, n = 2–6)

RK Sahoo, SS Ray, S Sahu - Structural Chemistry, 2021 - Springer
hydrogen storage in Li 6 C 60 and recounted the gravimetric density of 5 wt% [15]. Their study
also … H 2 adsorption on the surface of the host clusters. In our study, we notice that the C 4 …