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dc.contributor.authorHuang, Chieh-Szu
dc.contributor.authorMurat, Altynbek
dc.contributor.authorBabar, Vasudeo Pandurang
dc.contributor.authorMontes Muñoz, Enrique
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2018-12-31T13:27:43Z
dc.date.available2018-12-31T13:27:43Z
dc.date.issued2018-06-15
dc.identifier.citationHuang C-S, Murat A, Babar V, Montes E, Schwingenschlögl U (2018) Adsorption of the Gas Molecules NH3, NO, NO2, and CO on Borophene. The Journal of Physical Chemistry C 122: 14665–14670. Available: http://dx.doi.org/10.1021/acs.jpcc.8b03811.
dc.identifier.issn1932-7447
dc.identifier.issn1932-7455
dc.identifier.doi10.1021/acs.jpcc.8b03811
dc.identifier.urihttp://hdl.handle.net/10754/630501
dc.description.abstractTwo-dimensional materials can be utilized to detect gas molecules in low concentration due to their high surface-to-volume ratios. In this respect, we investigate in the present work recently fabricated borophene, two-dimensional B, which has buckled and line-defective phases. Both are systematically studied for four gas molecules: NH, NO, NO, and CO. In each case, the adsorption energy is found to be high and borophene develops distinct wrinkles. Our results provide a thorough understanding of the interaction between borophene and the gas molecules. An excellent performance of borophene as gas sensor is demonstrated by simulating the material's transport characteristics by means of the nonequilibrium Green's function method.
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttps://pubs.acs.org/doi/10.1021/acs.jpcc.8b03811
dc.titleAdsorption of the Gas Molecules NH3, NO, NO2, and CO on Borophene
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalThe Journal of Physical Chemistry C
kaust.personHuang, Chieh-Szu
kaust.personMurat, Altynbek
kaust.personBabar, Vasudeo Pandurang
kaust.personMontes Muñoz, Enrique
kaust.personSchwingenschlögl, Udo


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