Use of hydrogen as substitute for fossil fuels is ultimately only possible if a cost-effective storage medium is developed. Storage of hydrogen is challenging due to its gaseous form at standard conditions (25 C, 1 atmosphere), requiring either very low temperatures (~ -253 C) or extremely high pressures (~ 700 atmospheres) for storage. An alternative for storage of hydrogen is to load it onto small-to-medium sized hydrocarbons (1-12 carbons) which are liquid at room temperature for its later retrieval by catalytic means, Liquid Organic Hydrogen Carriers (LOHC). One example of a LOHC pair is methylcyclohexane (C7H14) and its unsaturated pair toluene (C7H8). Over the last year I have investigated the catalytic loading/unloading pathway for MCH to toluene and hydrogen on a extended Pt surface with a (111) orientation. I have done this with the use of quantum mechanical calculation that provide adsorption and reaction energies. These energies were used in an in-house mathematical model that describes the evolution in time of the chemical steps intermediate to the overall chemical reaction (C7H14 <--> C7H8 + 3 H2) and a competing reaction (C7H8 + H2 <--> C6H6 + CH4). The results of the model are in excellent agreement with experimental measurements. From these results, I have found that the overall rate of MCH dehydrogenation depends very strongly on the adsorption energies of MCH and Toluene on the Pt(111) surface. In fact, the stability of MCH on the surface controls the dehydrogenation rate positively, while stability of toluene controls the reaction rate negatively regarding dehydrogenation rate and product selectivity. Moreoever, MCH and Toluene were found to adsorb on the surface differently. While MCH adsorbs on the surface via electrostatic interaction (physisorption) with a relatively weak adsorption energy (Eads ~ -1.4 eV), toluene creates a chemical bond with the surface with a strong energy of adsorption (Eads ~ -2.4 eV). The adsorption energies were then found to correlate to the induced dipole for MCH and to the center of the d-band for toluene on platinum, both material-dependent properties. Hence, a possible way to improve the overall rate of reaction for easier and better hydrogen storage and retrieval from MCH/Toluene could be to design a Pt-based alloy material whose properties allow for toluene to adsorb more weakly and MCH more strongly than on pure Pt. Such material would potentially increase the reaction rate and selectivity, on top of being cheaper. Screening of potential alloy candidates can be readily performed by quantum mechanical calculations to determine the adsorption energy of MCH, toluene, and some reaction intermediates (C7H9 and C7H13) on the surface of said system, while the full reaction and activation energies can be explored on the most promising candidate system. Here, I propose investigating the adsorption of MCH and toluene on Pt-based alloys [Pt+M (M = Sn, Au, Ag, Cu, Pd, Ni)] as a way to screen for MCH dehydrogenation catalysts, where I will use my own automated high-throughput workflow for adsorbate configuration construction for catalysis and surface science.