Enhanced effect of electric field on methane pyrolysis and hydrogen production by Ni-Supported MoS2 Catalyst: A molecular dynamics study

•Molecular dynamics designing Ni-supported MoS2 catalysts for methane to hydrogen.•Electric field assisted Ni to enhance methane cracking performance and hydrogen yield.•Electric field promotes charge transfer and bonding among methane, MoS2 and Ni.•Reaction activation energy decreases and molecular motion is enhanced by the electric field. Hydrogen energy, as a promising clean energy source, has been widely studied as an efficient production method. To improve the yield of hydrogen, this work proposes a method of an electric field assisting with Ni-supported MoS2 on methane cracking and hydrogen production. ReaxFF MD with charge calculation is used to design the catalyst and evaluate the efficiency of methane cracking and hydrogen production under the electric field. The research results found that MoS2 exhibits high hydrogen production performance, while Ni promotes the deep cracking of CH4 and the formation of H2. The electric field further improve the methane cracking efficiency and significantly overcomes the dependence of the electric field strength. The optimal hydrogen yield of the modified catalyst is 2.37 times than that of pure MoS2 at 10-5 V/Å. Analyzing the hydrogen production process under an electric field, the mechanism of the electric field improving the hydrogen production performance is revealed. The electric field enhances the number of bonds and charge transfer between S and H in MoS2. Ni-loaded MoS2 responds very strongly to the electric field and shows high reaction activity with a rich cracking reaction network. This work provides new catalyst design ideas for the study of electric fields on methane to hydrogen production.