As the oil supply runs low, researchers are looking for an alternative fuel source that is renewable and causes less environmental damage than what has been used in the past. Hydrogen fuel is the best option but hydrogen gas is not naturally accruing so it must be obtained through other methods. Using Density Functional Theory, DFT, calculations regarding bond reactivity and energies can be made. This means that methods of obtaining hydrogen gas can be tested for efficiency. One proposed method is through the cleaving of C-H bonds on Palladium surfaces. Using DFT, Pd(111) and Pd(211) surfaces can be compared in terms of overall reactivity to determine the best pathway for acquiring the Hydrogen gas. There are many theories that point to a Pd(211) surface being more reactive due to the “step” than the flat Pd(111) surface will be.
