Dissociation and Adsorption of CH 4 on Cu and Ag co-Doped Ni(111) Surface: A First Principle Study

CH 4 has attracted considerable interest as a clean energy source. The CH 4 molecule has very stable chemical properties, such as the C–H bond is very strong, and therefore, CH 4 conversion is difficult. A suitable catalyst for controlling CH x dissociation is being extensively investigated. In this work, the first-principles density functional theory was employed for exploring CH x adsorption on undoped and doped Ni(111) surfaces, including finding a stable structure, analyzing electronic properties, and investigating the behavior of state density before and after adsorption. Our results indicated that the configuration of a surface co-doped with Cu and Ag atoms can enhance CH 4 adsorption on the surface and promote CH 4 dissociation (CH 4 → CH 3 + H). The Ni 30 CuAg catalyst can not only inhibit CH 3 dissociation (CH_3↛CH_2 + H ), thereby preventing the formation of the main product of CH 3 , but also inhibit CH 2 dissociation (CH_2→CH + H ). The Ni 30 Cu 2 catalyst can promote CH 2 dissociation (CH 2 → CH + H), mainly leading to the product CH. Cu and Ag co-doping can promote CH dissociation (CH → C + H) and improve the catalytic activity. Our research results revealed that the Cu and Ag co-doped Ni(111) surface is beneficial for controlling each step of methane degradation. This study provides valuable insights regarding products produced due to methane reforming.