First-Principles Study Of H₂ Dissociation On The Surface Of Transition Metal Alloy

In the pre-hydrogen regeneration of solid acid catalyst recycling,the addition of non-precious metals can significantly reduce the cost of catalysts and improve the catalytic efficiency of precious metals.However,the development of non-precious metal-based alloy catalysts is still lacking effective theoretical methods to guide.Based on the density general letter theory,we carried out the first principle calculation,based on previous research,built three common atomic distribution models of alloy models,hydrogen adsorption and decoding.We have built single-layer core-shell,double-core-shell and fully mixed alloy surface models.The surface metals are Ti,V,Cr,Fe,Co,Ni,Cu,Zr,Nb,Mo,Ru,Rh,Pd,Ag,Hf,Ta,W,Ir,Pt,The underlying metal is Ag,Mn,Ti,Cr,Mo,V,Cu,Tc,Fe,Ru,Ni,Rh,Pd.The results show that the hydrogen and dissociation performance on the surface of non-precious-precious metal alloys is very good,even surpassing that of Pt-based precious metal materials.The small size of the release energy base means that hydrogen can be dissoated quickly.In addition,on this basis,we set up a screening model,for the release of small alloy combination of particle model,calculate the hydrogen dissoference performance of the entire particle,calculate its reaction rate.Assess the catalytic properties of particles.In addition,we use screening models to predict high throughput of precious metal-non-precious metal alloys.By doing so,we not only screened out the precious metal-non-precious metal alloy particle model,whose catalytic activity per mole mass of precious metals is better than that of pure precious metal particles,but also specified the alloy system.This work provides a reasonable design strategy to guide the development of precious metal-non-precious metal alloy catalysts.In summary,the use of cheap metals and precious metals can effectively improve the catalytic efficiency of precious metals,reduce the cost of catalysts.