Spontaneous dynamical disordering of borophenes in MgB2 and related metal borides

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dc.contributor.author Li, Sichi
dc.contributor.author Gunda, Harini
dc.contributor.author Ray, Keith G.
dc.contributor.author Wong, Chun-Shang
dc.contributor.author Xiao, Penghao
dc.contributor.author Friddle, Raymond W.
dc.contributor.author Liu, Yi-Sheng
dc.contributor.author Kang, ShinYoung
dc.contributor.author Dun, Chaochao
dc.contributor.author Sugar, Joshua D.
dc.contributor.author Kolasinski, Robert D.
dc.contributor.author Wan, Liwen F.
dc.contributor.author Baker, Alexander A.
dc.contributor.author Lee, Jonathan R. I.
dc.contributor.author Urban, Jeffrey J.
dc.contributor.author Jasuja, Kabeer
dc.contributor.author Allendorf, Mark D.
dc.contributor.author Stavila, Vitalie
dc.contributor.author Wood, Brandon C.
dc.coverage.spatial United Kingdom
dc.date.accessioned 2021-11-12T05:26:09Z
dc.date.available 2021-11-12T05:26:09Z
dc.date.issued 2021-12
dc.identifier.citation Li, Sichi; Gunda, Harini; Ray, Keith G.; Wong, Chun-Shang; Xiao, Penghao; Friddle, Raymond W.; Liu, Yi-Sheng; Kang, ShinYoung; Dun, Chaochao; Sugar, Joshua D.; Kolasinski, Robert D.; Wan, Liwen F.; Baker, Alexander A.; Lee, Jonathan R. I.; Urban, Jeffrey J.; Jasuja, Kabeer; Allendorf, Mark D.; Stavila, Vitalie and Wood, Brandon C., "Spontaneous dynamical disordering of borophenes in MgB2 and related metal borides", Nature Communications, DOI: 10.1038/s41467-021-26512-4, vol. 12, no. 1, Dec. 2021. en_US
dc.identifier.issn 2041-1723
dc.identifier.uri https://doi.org/10.1038/s41467-021-26512-4
dc.identifier.uri https://repository.iitgn.ac.in/handle/123456789/7267
dc.description.abstract Layered boron compounds have attracted significant interest in applications from energy storage to electronic materials to device applications, owing in part to a diversity of surface properties tied to specific arrangements of boron atoms. Here we report the energy landscape for surface atomic configurations of MgB2 by combining first-principles calculations, global optimization, material synthesis and characterization. We demonstrate that contrary to previous assumptions, multiple disordered reconstructions are thermodynamically preferred and kinetically accessible within exposed B surfaces in MgB2 and other layered metal diborides at low boron chemical potentials. Such a dynamic environment and intrinsic disordering of the B surface atoms present new opportunities to realize a diverse set of 2D boron structures. We validated the predicted surface disorder by characterizing exfoliated boron-terminated MgB2 nanosheets. We further discuss application-relevant implications, with a particular view towards understanding the impact of boron surface heterogeneity on hydrogen storage performance.
dc.description.statementofresponsibility by Sichi Li, Harini Gunda, Keith G. Ray, Chun-Shang Wong, Penghao Xiao, Raymond W. Friddle, Yi-Sheng Liu, ShinYoung Kang, Chaochao Dun, Joshua D. Sugar, Robert D. Kolasinski, Liwen F. Wan, Alexander A. Baker, Jonathan R. I. Lee, Jeffrey J. Urban, Kabeer Jasuja, Mark D. Allendorf, Vitalie Stavila and Brandon C. Wood
dc.format.extent vol. 12, no. 1
dc.language.iso en_US en_US
dc.publisher Nature Research en_US
dc.subject Layered boron compounds en_US
dc.subject Energy storage en_US
dc.subject Electronic materials en_US
dc.subject MgB2 nanosheets en_US
dc.subject Boron surface heterogeneity en_US
dc.title Spontaneous dynamical disordering of borophenes in MgB2 and related metal borides en_US
dc.type Article en_US
dc.relation.journal Nature Communications

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