The significant dependence on hydrocarbon fuel has created detrimental environmental problems for the world. When hydrocarbon fuels are burned the combustion reaction releases greenhouse gases and small traces of heavy metals into the environment. Over the years alternative energy sources has been explored showing hydrogen fuel as a promising “clean” alternative. Hydrogen is the most abundant element on the world and when used in hydrogen fuel cell reaction, water and electricity are created making it a zero-emission fuel. The most efficient way to extract hydrogen from natural sources is by steam reformation reaction. Ethanol gas used in steam reformation reactions undergoes dehydrogenation which releases hydrogen gas. However, the most popular metal catalyst used, Rhodium, is rare and expensive making it not practical for sustainable mass production of hydrogen fuels. The periodic trend of five economical metal catalysts, Fe, Co, Ni, Cu, and Zin, will be explored using density functional theory (DFT) calculations to establish properties in periodic trends for different interfaces and unit cells. Density functional theory helps find the ground state energy of an electron system and uses a unit cell representation to model the catalyst surface. Visualization and construction of the unit cell surfaces were created using the program Crystal Maker; and reaction energetics are calculated by density functional theory (DFT) using the Vienna Abinitio Simulation Package (VASP).
