电场增强 MoS₂ 催化裂解甲烷制氢的分子动力学研究

Hydrogen fuel is a clean energy with a wide range of application prospects, and methane direct cracking hydrogen production is an efficient hydrogen production method. In order to improve hydrogen production, an electric field-assisted MoS₂ catalytic cracking methane method for hydrogen production was proposed. Molecular dynamics simulations were used to evaluate methane pyrolysis efficiency and hydrogen yield under different electric field strengths and disclose the mechanism of the electric field to improve the catalytic performance of MoS₂. The results show that the improvement of methane cracking efficiency is related to the strength of the electric field. It promotes the collision opportunity and decreases the reaction activate energy. The charge transfer and bonding between methane and sulfur were enhanced under appropriate electric field strength, thereby improving the adsorption and catalytic cracking performance of MoS₂. Meanwhile, the electric field promotes the hydrogen radical attack reaction, enriches the reaction network of methane cracking for hydrogen production, and promotes the collision and conversion between products, thereby providing more pathways for hydrogen production.