Background: In this study, we investigated how different phase structures of
molybdenum sulfide quantum dots—both metallic and semiconducting—affect the
adsorption of nickel metal ions. Using computational methods, we examined the
interactions between nickel ions and molybdenum sulfide quantum dots
characterized by these distinct phase structures. Our goal was to identify the key
factors that influence the adsorption capacity of nickel ions. The results of this
research not only deepen our understanding of fundamental interactions but also
provide new insights for the design and optimization of molybdenum sulfide
quantum dots in environmental applications, particularly for remediating nickelcontaminated environments. This work significantly contributes to the field of
nanomaterials and their applications in metal ion adsorption, setting the stage for
future studies in this area.
Objectives: Some of the aims of this research include:
1- Investigating the adsorption properties of molybdenum sulfide quantum dots for
heavy metal ions using density functional theory calculations.
2- Comparing the effects of different phase structures of molybdenum sulfide
quantum dots (2H – MoS2 and 1T – MoS2) on the adsorption potential of nickel
metal ions.
3- Understanding the fundamental mechanisms of the adsorption process, including
the role of geometric and electronic structure.
Methodology: The structures of metallic and semiconductor phases of
molybdenum sulfide quantum dots in the presence and absence of nickel ions were
mapped using the Gaussian 6 software and optimized with the Gaussian 09 program
at the BHandHLYP/lanl2dz theoretical level. Structural, geometric, and electronic
properties of the quantum dots, along with the shape and energy of frontier orbitals,
as well as the total and partial density of states, were examined. Natural bond
orbitals were used to evaluate the interactions. The reactivity of various atoms was
calculated using molecular electrostatic potentials