Local Chemical Environment Regulating The Oxidation Of Graphene To Hydrogen Peroxide

Hydrogen peroxide is colorless and odorless,and has both oxidizing and reducing properties.Its physical properties are similar to water in many respects,including high dielectric constant,melting and sublimation temperatures,and strong hydrogen bonding.After the decomposition of hydrogen peroxide,the products are oxygen and water,and there is no secondary pollution to the environment,so it has a very important position in the fields of manufacturing,textile,chemical industry and electronics industry.The structure of graphene is a two-dimensional six-membered ring structure with a thickness of 0.355 nm.It is the thinnest structure among all known materials and has many excellent properties such as high mobility,high thermal conductivity,and high Poisson's ratio and so on,so it is widely used in medical detection,nanoelectronics,optical displays,and new energy sources.Graphene nanoribbons inherit the hexagonal honeycomb structure of graphene,so many properties of graphene nanoribbons are similar to those of graphene,but unlike graphene,graphene nanoribbons have a certain band gap.Due to its special structure,it has become an ideal material in many fields.It is widely used in field effect transistors,sensor components,high-speed electronic switches and other fields.In this paper,the first-principles calculation method based on density functional theory is used to control the local chemical environment of graphene nanobelts,and the effects of different environmental regulation on graphene nanoribbon structure and oxygen reduction to hydrogen peroxide production are verified.The results show that the ratio of oxidation and the ratio of vulcanization have certain regularity on the catalytic activity of graphene nanoribbons,and it is found that the graphene nanobelts in the form of 2S zigzag have the best catalytic performance.Through the electronic density analysis,we found the reason for this law,and also found that the carbon atoms at the active site in the graphene nanoribbons in the form of 2S zigzag have the highest peaks near the Fermi level,this also explains why the 2S zigzag form graphene nanoribbon has the highest catalytic activity.