Hydrogen Storage Performance of a Novel Pentagonal ZnTe₂ Monolayer: A Computational Study

Hydrogen storage capacity of a pentagonal
ZnTe2 monolayer was investigated in this work by
performing DFT calculations. The optimization process of the
monolayer structure was performed first. Later on, the
structural stability, electronic properties, and hydrogen
adsorption were studied. Hydrogen adsorption was
performed on ZnTe2, and the results confirmed that
increasing the number of hydrogen molecules increases the
storage capacity from 4.21 wt% to 11.17% wt%, while the
adsorption energy decreases from -0.2287 eV to -0.2061 eV,
indicating a physisorption-dominated interaction fitting for
reversible hydrogen storage. The negative adsorption energies
indicate that the hydrogen molecules can be adsorbed on the
pristine ZnTe2 layer. Hydrogen adsorption also changes the
electronic properties of ZnTe2, causing a change from semi
conducting behavior to metallic with no bandgap due to
contributions from H-s orbitals near the Fermi level. The
calculated desorption temperature ranging from 263- 292 K
suggests suitable thermodynamic conditions for practical
hydrogen release. These results signify that pentagonal ZnTe2
is a favorable candidate for efficient and reversible hydrogen
storage applications.