Doped phosphorene for hydrogen capture: A DFT study

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Zhang, Hong-ping
Hu, Wei
Du, Aijun
Lu, Xiong
Zhang, Ya-ping
Zhou, Jian
Lin, Xiaoyan
Tang, Youhong
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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 H2 on phosphorene. Specified doped phosphorene could be a promising candidate for hydrogen storage, with behaviors superior to those of intrinsic graphene sheet.
This manuscript version is made available under the CC-BY-NC-ND 4.0 license This author accepted manuscript is made available following 24 month embargo from date of publication (Sept 2017) in accordance with the publisher’s archiving policy Supplementary data to this article is available from the publisher's website:
Phosphorene, Pt-doped, Density functional theory, Hydrogen dissociation
Zhang, H., Hu, W., Du, A., Lu, X., Zhang, Y., Zhou, J., … Tang, Y. (2018). Doped phosphorene for hydrogen capture: A DFT study. Applied Surface Science, 433, 249–255.