Density functional theory studies of oxygen reduction reaction for hydrogen peroxide generation on Graphene-Based catalysts

[Display omitted] •Density Functional Theory Studies of Oxygen Reduction Reaction.•Hydrogen Peroxide Generation on Graphene-Based Catalysts.•Studies of two-electron pathway of the oxygen reduction reaction.•Recent progress on computational calculations from the hydrogen peroxide generation. The two-electron pathway of the oxygen reduction reaction has been gaining attention from the scientific community due to its capability of forming radical hydroxyl. In addition, it is a promising way of removing emergent pollutants, like dyes, pharmaceuticals, hormones, pesticides, and endocrine disruptors from water bodies, a very serious problem that currently challenges scientists and grows at a global scale. Theoretical calculations have already guided, over the last decade, the development of better catalysts for the oxygen reduction reaction. However, this mechanism had usually been, until recently, taken as an unwanted process since the preferred route for energy generation and the main focus of these studies is the four-electron pathway. This review summarizes the recent progress on computational calculations from the hydrogen peroxide generation process point of view, specifically focused on carbon-based materials.