Theoretical Study On The Electrocatalytic Performance Of Tow-dimensional Nanomaterials

Geim and Novoselov won the Nobel Prize in Physics in 2010 for discovering graphene.Therefore,it stimulated the interest of scientists on graphene.Graphene to become the most shining star in the field of two-dimensional nano-materials.Graphene is a two-dimensional material of sp²-bonded carbon atoms.The ideal graphene plane is infinite,this two-dimensional materials are prone to structural defects,such as folds,undulations and so on,Therefore,in recent years,scientists have studied the modification of graphene doping,the different morphologies of graphene?such as graphene nanobelts?and the graphene 2D layered materials?such as transition–metal dichalcogenides?.In this paper,we mainly study the pyridine derivative/graphene nanoribbon and N-doped MoS₂ monolayer ORR catalytic performance in Fuel Cells,The results are shown below:?1?Our computations revealed that the edge sites of graphene nanoribbons can effectively stabilize pyridine derivatives,and the anchored pyrimidine exhibits better ORR catalytic activity and a more efficient four-electron electron reduction pathway is involved.Hence,the pyridine derivative/graphene nanoribbon composites could be greatly promising for facilitating the oxygen reduction with good stability,high efficiency,and tunable catalytic activity.?2?Encouraged by these above experimental studies on the ORR on MoS₂-based nanomaterials,in this work,by means of density functional theory?DFT?computations,we doped heteroatoms?N and P?into the basal plane of MoS₂ monolayers,examined their stabilities and electronic structures,and explored their catalytic performance for ORR.Our computations revealedthat N-doped MoS₂ monolayer possesses excellent ORR catalytic activity in acidic conditions and can be a promising candidate for the next-generation of low-cost ORR catalysts.The results of this study indicate that the pyridine derivative/graphene nanoribbon composite is a novel metal-free ORR electrocatalyst with high efficiency and tunable activity and N-doped MoS₂ monolayer possesses excellent ORR catalytic activity in acidic conditions.We hope that our studies could inspire more experimental and theoretical studies on developing other kinds of two-dimensional nanomaterials ORR electrocatalysts.