Doped phosphorene for hydrogen capture: A DFT study Zhang, Hong-ping Hu, Wei Du, Aijun Lu, Xiong Zhang, Ya-ping Zhou, Jian Lin, Xiaoyan Tang, Youhong 2017-10-25T03:36:43Z 2017-10-25T03:36:43Z 2017-10-06
dc.description 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: en
dc.description.abstract 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. en
dc.identifier.citation 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. en
dc.identifier.doi en
dc.identifier.issn 0169-4332
dc.language.iso en
dc.oaire.license.condition.license CC-BY-NC-ND
dc.publisher Elsevier en
dc.rights © 2017 Elsevier. en
dc.rights.holder Elsevier. en
dc.subject Phosphorene en
dc.subject Pt-doped en
dc.subject Density functional theory en
dc.subject Hydrogen dissociation en
dc.title Doped phosphorene for hydrogen capture: A DFT study en
dc.type Article en
local.contributor.authorOrcidLookup Tang, Youhong: en_US
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