Reactive Molecular Simulations of Catalytic Methane Decomposition on Ni (1 1 0) Surface

Abstract Using catalytic methane decomposition techniques to produce H 2 could advance renewable energy development. Selecting the proper catalyst for this method is essential for efficient hydrogen production. We used reactive molecular simulations to examine methane's decomposition reaction and the formation of H 2 molecules on a Ni (1 1 0) surface. The results show that the dissociation of H atoms on Ni (1 1 0) surfaces produced H 2 molecules. The reaction reached saturation because the Ni (1 1 0) surface was covered by methane fragments. These exhibited enhanced adsorption as the H atoms’ dissociation intensified. As the number of hydrogen atoms bonded to methane fragments decreased, the adsorption energy of methane fragments decreased.