Doped phosphorene for hydrogen capture: A DFT study

Hong-ping Zhang, Wei Hu, Aijun Du, Xiong Lu, Ya-ping Zhang, Jian Zhou, Xiaoyan Lin, Youhong Tang

    Research output: Contribution to journalArticlepeer-review

    42 Citations (Scopus)


    Hydrogen capture and storage is the core of hydrogen energy application. With its high specific surface area, direct bandgap, and variety of potential applications, phosphorene has attracted much research interest. In this study, density functional theory (DFT) is utilized to study the interactions between doped phosphorenes and hydrogen molecules. The effects of different dopants and metallic or nonmetallic atoms on phosphorene/hydrogen interactions is systematically studied by adsorption energy, electron density difference, partial density of states analysis, and Hirshfeld population. Our results indicate that the metallic dopants Pt, Co, and Ni can help to improve the hydrogen capture ability of phosphorene, whereas the nonmetallic dopants have no effect on it. Among the various metallic dopants, Pt performs very differently, such that it can help to dissociate H 2 on phosphorene. Specified doped phosphorene could be a promising candidate for hydrogen storage, with behaviors superior to those of intrinsic graphene sheet.

    Original languageEnglish
    Pages (from-to)249-255
    Number of pages7
    JournalApplied Surface Science
    Publication statusPublished - 1 Mar 2018


    • Density functional theory
    • Hydrogen dissociation
    • Phosphorene
    • Pt-doped


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