• 文献标题:   Doped graphene and Ag(111) hybrid material as fuel cell electrode: New insights on interfacial features and oxygen adsorption from dispersion-corrected density functional theory
  • 文献类型:   Article
  • 作  者:   SCHIAVO E, MUNOZGARCIA AB, MADDALENA P, CRESCENZI O, PAVONE M
  • 作者关键词:   graphenesilver hybrid interface, oxygen adsorption, borondoped graphene, nitrogendoped graphene, dispersioncorrected dft
  • 出版物名称:   COMPUTATIONAL MATERIALS SCIENCE
  • ISSN:   0927-0256 EI 1879-0801
  • 通讯作者地址:   Univ Naples Federico II
  • 被引频次:   0
  • DOI:   10.1016/j.commatsci.2019.109141
  • 出版年:   2019

▎ 摘  要

Graphene nanostructures are among the most interesting materials investigated in recent years for several different applications. Their activity towards Oxygen Reduction Reaction (ORR) has attracted a lot of attention for application in fuel cells and lithium-air batteries. In this, and many other applications, a graphene-metal interface is involved. In this work, we investigated the interaction between graphene and Ag(1 1 1), the effect of boron and nitrogen doping on graphene, and the combination of both factors. We applied a dispersion-corrected DFT method derived from a recent reparameterization of DFT-D2, purposely tuned for silver-molecule interfaces. With this approach, we analyse the adsorption of an oxygen molecule (the first key step of ORR) on the pristine/doped and metal-supported graphene systems. Our results highlight the role of specific dopant-substrate interactions that are key to enhance the adsorption of molecular oxygen.