Developing new materials with specific properties is of crucial importance for the
growing number of energy-related problems. Recently introduced graphene offers an
attractive alternative to the commonly used materials for energy conversion and storage
applications. However, despite its many extraordinary properties, pristine graphene is
chemically inert and interacts weakly with many species of importance in the fields of metalion
batteries, supercapacitors, fuel cells, and hydrogen storage. In order to meet the
requirements for such applications, defects, such as vacancies, heteroatoms and functional
groups, must be introduced on graphene. Density Functional Theory calculations have proven
to be very useful not only for the description of materials performance but also for predicting
which materials could be efficient for targeted applications. This article reviews the
theoretical work done on the functionalized graphene-based materials for electrochemical
energy conversion and storage applications.
Keywords: Graphene, energy, fuel cells, batteries, electrocatalysis, first principles calculations.
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