Research Projects

The solid-state mode of storing hydrogen is safe and efficient among other available methods like liquid and gaseous. In a solid-state mode, hydrogen is absorbed in voids or interstitials of materials or adsorbed on the pores of the material's surface. Hydride-based hydrogen storage materials are of particular relevance for onboard applications due to the requirement desired to be meet. Decades of research have revealed MgH₂ is the most advantageous hydrogen storage material among these materials, it is 3rd most abundant element in sea-water and 8th abundant on earth crust, also it possesses high hydrogen storage capacity of 7.60 wt. percentage. These features make MgH₂ a prominent candidate for hydrogen storage. However, besides these merits, MgH₂ is associated with some demerits like high hydrogen desorption temperature (~ 400 ºC), slow kinetics (less than 0.4 Kg-H₂/min) and high thermodynamic barrier (enthalpy 76 kJ/mol). These drawbacks can be resolved by using (i) Mg based alloys, (ii) suitable scaffold for MgH₂ (nano-confinement), (iii) suitable catalysts or additives (iv) dimensionality effects on MgH₂. Several research groups have used approach (i-iii) rigorously specifically the (iii) one in which various transition metal (TM)-based catalyst is used in order to increase the performance of Mg/MgH₂. However, there are very few studies on approach (iv) and or on combination of approach (iii) and (iv). This is the point we want to explore in current proposal. In the present proposal, we will focus on the MgH₂ (0D)-transition metal oxide (TMO) (2D) (heterostructure) (TM like Mn,Cu, Fe, Ti). It is to be mention that as a first step, DFT-VASP calculation will be done to predict the optimum MgH₂ (0D)-transition metal oxide (2D) (heterostructure). The goal of the DFT calculations will be to ascertain which MgH₂ and TMO combination will be effective based on enthalpy calculation. The enthalpy of optimized system should be close to 45 kJ/mol. In a second step theoretically calculated optimum structure as stated above will be experimentally synthesized in order to achieve internationally floated target for hydrogen storage materials i.e. gravimetric capacity of 5.50 wt. percentage, volumetric capacity of 60 kg/m³ desorption temperature nearly 100-150 ⁰C, cyclability 500-1000 cycles, working pressure - 10 atm, enthalpy of de/re-hydrogenation ~45-50 kJ/mol. Demonstration of the optimized hydrogen storage materials will be done in prototype hydrogen fueled setup (educational). Optimized MgH₂ (0D)/TMO(2D) heterostructure will be used as a hydrogen source for running the car [fuel cell educational kit] (motor ~6 V, max rpm 2,000). At least 50 cycles of charging and discharging will be demonstrated.