Advanced Materials Calculations for Methane Dissociation over Ni(111) Surface Using Ab Initio Density Functional Theory

Advanced materials calculations have been recently widely employed. One of these powerful calculations is Density Functional Theory (DFT). In this work, DFT was used to study the methane dissociation over the surface of the transition metal nickel (Ni) with crystal orientation of (111). The favorable configuration for CH₃ molecule was on the top of Ni with adsorption energy of –2.278 eV, while the face-centered cube position was the favorable structure for the hydrogen (H) atom with a –2.713 eV adsorption energy. The estimated reaction rate constant for the dissociation process was 4.801×10^–15 s^–1, and the barrier energies were –0.10664191×10³, –0.10382003×10³, and –0.10616790×10³ eV for initial, transition, and final state respectively. The adsorption types were physisorption for CH₄ and chemisorption for both CH₃ and H on the Ni(111) surface.