A First-Principles Study of Sodium Adsorption and Diffusion on Phosphorene

dc.contributor.authorLiu, Xiaoen_US
dc.contributor.authorWen, Yanweien_US
dc.contributor.authorChen, Zhengzhengen_US
dc.contributor.authorShan, Binen_US
dc.contributor.authorChen, Rongen_US
dc.date.accessioned2015-09-23T16:57:02Z
dc.date.available2015-09-23T16:57:02Z
dc.date.created2015-06-05
dc.descriptionIncludes supplementary materialen_US
dc.description.abstractThe structural, electronic, electrochemical as well as diffusion properties of Na doped phosphorene have been investigated based on first-principles calculations. The strong binding energy between Na and phosphorene indicates that Na could be stabilized on the surface of phosphorene without clustering. By comparing the adsorption of Na atoms on one side and on both sides of phosphorene, it has been found that Na-Na exhibits strong repulsion at the Na-Na distance of less than 4.35 Å. The Na intercalation capacity is estimated to be 324 mA h g⁻¹ and the calculated discharge curve indicates quite a low Na⁺/Na voltage of phosphorene. Moreover, the diffusion energy barrier of Na atoms on the phosphorene surface at both low and high Na concentrations is as low as 40-63 meV, which implies the high mobility of Na during the charge/discharge process.en_US
dc.description.sponsorship"This work is supported by the National Basic Research Program of China (2013CB934800), the National Natural Science Foundation of China (Grant 51302094 and 51101064), and the Hubei Province Funds for Distinguished Young Scientists (2014CFA018 and 2015CFA034). Rong Chen acknowledges the Thousand Young Talents Plan the Recruitment Program of Global Experts and Changjiang Scholars and Innovative Research Team in University (No.: IRT13017)."en_US
dc.identifier.bibliographicCitationLiu, Xiao, Yanwei Wen, Zhengzheng Chen, Bin Shan, et al. 2015. "A first-principles study of sodium adsorption and diffusion on phosphorene." Physical Chemistry Chemical Physics 17(25): 16398-16404 doi:10.1039/C5CP02419F.en_US
dc.identifier.issn1463-9076en_US
dc.identifier.issue25en_US
dc.identifier.urihttp://hdl.handle.net/10735.1/4604
dc.identifier.volume17en_US
dc.language.isoenen_US
dc.publisherRoyal Soc Chemistryen_US
dc.relation.urihttp://dx.doi.org/10.1039/c5cp02419fen_US
dc.rights©2015 The Owner Societiesen_US
dc.source.journalPhysical Chemistry Chemical Physicsen_US
dc.subjectAb initio molecular-dynamicsen_US
dc.subjectAnodesen_US
dc.subjectNa-ion batteriesen_US
dc.subjectBlack phosphorusen_US
dc.subjectStorage batteriesen_US
dc.subjectLithiumen_US
dc.subjectGrapheneen_US
dc.titleA First-Principles Study of Sodium Adsorption and Diffusion on Phosphoreneen_US
dc.type.genrearticleen_US

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