The project focuses on calculating the kinetic properties of carrier currents in the nanographene-based spin caloritronics device in the first part. The second part studies the catalytic ability of two-dimensional materials in the water splitting reaction using [Mo₃S₁₃]^2- doped transition metal nanoclusters.

Theoretical results: The calculation results showed that the magnetic properties of nanographenes depend mainly on the size, shape and edge type. Under the influence of the gate potential Vg, in addition to the antiferromagnetic state, two states of ferromagnetism and complex magnetism were observed. Whereas, the complex state is found to be an intermediate state between the antiferromagnetic state and the ferromagnetic state. By exploiting the geometric symmetry of diamond, hexagonal and octagonal nanographene clusters, pure spin and zero charge currents together with the Seebeck spin effect are observed in a calorotronics spin device in both the presence and absence of Vg. The thermally induced spin current is highly dependent on the temperature at the lefl and right leads, and the size and shape of the cluster
On the other hand, when doping transition metal doping (TM = Sc, Ti, V, Mn, Fe, Cr, Co, Cu, Ni and Zn) into [Mo₃S₁₃]^2- changes the bond lengths of the S-S and S-Mo atoms are located close to TM. In the most stable geometries, transition metals preferentially locate in the spatial position between two terminal pairs and bridging S2-. Among the stable geometries of [Mo₃S₁₃]^2-_TM, two clusters [Mo₃S₁₃]^2-_Sc and [Mo₃S₁₃]^2-_Ti are the most stable and conversely the [Mo₃S₁₃]^2-_Zn cluster is the least stable. Besides, the computational results of the catalytic ability to split water to generate hydrogen showed that the S sites close to the transition metal give better HER catalytic ability than the remaining sites. When doping Sc, Ti, V, Fe, Mn, Cu, Ni and Zn significantly increases the catalytic activity of the hydrogenation reaction. Meanwhile, doping Cr, Mn and Co significantly reduces the catalytic activity of the [Mo₃S₁₃]^2- cluster.
Applied results: The results of the study create a premise for further studies with higher theoretical levels as well as experimental studies and potential applications in practice.

The results of the study have the following contributions:

- Predicting spontaneous magnetic properties in large enough nanographene, typically diamond clusters.

- Indicate the existence of an intermediate magnetic complex state between antiferromagnetic and ferromagnetic states in nanographene under the influence of gate voltage.

- It is possible to generate pure spin current and perfect Seebeck spin effect without the existence of charge current in spin caloritronics device by exploiting the geometric symmetry of the nanographene.

- It is initially showed the catalytic activity in the hydrogen-generating water splitting reaction of the [Mo₃S₁₃]^2-doped transition metal (no related publications yet).

- Sicence and technology products:

- Sicentific papers in referred journals (list):