Abstract:
Hydrogen is the most convenient recourse to shift
from fossil fuels to an efficient and sustainable source of energy in
automobiles. Achieving a high hydrogen weight percentage while
storing hydrogen is the prime challenge in using hydrogen fuel. In
the current study, a nanoporous metal−organic framework of
2.069 nm pore size having R-graphyne as a linker (GR
−MOF) is
reported for the first time. Employing density functional theory,
the hydrogen sorption characteristics of GR−MOF functionalized
with Li and its mechanism are investigated. A Kubas-like
mechanism is observed in the process of hydrogen adsorption
with sorption energies in the 0.25−0.27 eV range, with the highest
hydrogen weight percentage of 11.95%. It is observed during the
van ‘t Hoff desorption and Born−Oppenheimer molecular
dynamics study that GR
−MOF reversibly stores hydrogen under operable thermodynamic conditions (100−300 K, 1−3 atm).
GR
−MOF stands out to be a prospective material for reversible hydrogen storage under the norms set by the Department of Energy,
USA.
