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dc.contributor.authorAssaf, N.
dc.contributor.authorDe La Pierre, Marco
dc.contributor.authorAltarawneh, M.
dc.contributor.authorRadny, M.
dc.contributor.authorJiang, Z.
dc.contributor.authorDlugogorski, B.
dc.date.accessioned2017-07-27T05:21:17Z
dc.date.available2017-07-27T05:21:17Z
dc.date.created2017-07-26T11:11:24Z
dc.date.issued2017
dc.identifier.citationAssaf, N. and De La Pierre, M. and Altarawneh, M. and Radny, M. and Jiang, Z. and Dlugogorski, B. 2017. Structure, Stability, and (Non)Reactivity of the Low-Index Surfaces of Crystalline B2O3−I. Journal of Physical Chemistry C. 121 (21): pp. 11346-11352.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/54495
dc.identifier.doi10.1021/acs.jpcc.7b01347
dc.description.abstract

Diboron trioxide (B2O 3) assumes critical importance as an effective oxidation inhibitor in prominent chemical applications. For instance, it has been extensively used in electrolysis and ceramic/glass technology. Results are presented of accurate quantum mechanical calculations using the PW1PW hybrid HF/DFT functional of four low- index surfaces of the low-pressure phase of B2O : (101), (100), (011), and (001). Bond lengths, bond angles, and net Mulliken charges of the surface atoms are analyzed in detail. Total and projected density of states as well as surface energies are discussed. The occurrence of tetrahedral BO 4 units on the lowest energy structures of two of these surfaces has been demonstrated for the first time. The corresponding surface orientations incur larger energies in reference to the two orientations featuring only BO3 units. All of the four investigated lowest energy structures have no dangling bonds, which reasonably relates to the experimentally observed low reactivity of this compound. Findings in this paper pave the way for potential interest in the perspective of future studies on the surfaces of amorphous B2O3, as well as on the hydroxylation of both crystalline and amorphous B2O3.

dc.publisherAmerican Chemical Society
dc.titleStructure, Stability, and (Non)Reactivity of the Low-Index Surfaces of Crystalline B2O3−I
dc.typeJournal Article
dcterms.source.volume121
dcterms.source.number21
dcterms.source.startPage11346
dcterms.source.endPage11352
dcterms.source.issn1932-7447
dcterms.source.titleJournal of Physical Chemistry C
curtin.note

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see 10.1021/acs.jpcc.7b01347

curtin.departmentNanochemistry Research Institute
curtin.accessStatusOpen access


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